#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
KTD     KTD      1-(1,2,3-benzothiadiazol-6-yl)-3-(2-oxo-2-phenylethyl)urea     NON-POLYMER     34     22     .     
#
data_comp_KTD
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
KTD     CAJ     C       CR16    0       -1.269      -5.775      30.138      
KTD     CAV     C       CR56    0       -0.973      -6.375      28.924      
KTD     SAP     S       S2      0       -1.719      -7.648      28.151      
KTD     N1      N       NRD5    0       -0.718      -7.628      26.869      
KTD     N2      N       NRD5    0       0.213       -6.670      26.968      
KTD     CAU     C       CR56    0       0.092       -5.934      28.137      
KTD     CAI     C       CR16    0       0.882       -4.862      28.577      
KTD     CAH     C       CR16    0       0.591       -4.263      29.781      
KTD     CAS     C       CR6     0       -0.479      -4.709      30.564      
KTD     N3      N       NH1     0       -0.724      -4.051      31.787      
KTD     CAR     C       C       0       -1.942      -3.713      32.321      
KTD     OAB     O       O       0       -2.943      -3.515      31.618      
KTD     N       N       NH1     0       -1.958      -3.637      33.670      
KTD     CA      C       CH2     0       -3.163      -3.371      34.446      
KTD     C       C       C       0       -3.863      -4.606      34.991      
KTD     O       O       O       0       -3.261      -5.661      35.039      
KTD     CAT     C       CR6     0       -5.270      -4.499      35.477      
KTD     CAF     C       CR16    0       -6.076      -5.636      35.540      
KTD     CAD     C       CR16    0       -7.383      -5.555      35.998      
KTD     CAC     C       CR16    0       -7.904      -4.343      36.400      
KTD     CAE     C       CR16    0       -7.121      -3.208      36.347      
KTD     CAG     C       CR16    0       -5.812      -3.282      35.893      
KTD     H1      H       H       0       -1.990      -6.080      30.660      
KTD     H2      H       H       0       1.601       -4.558      28.054      
KTD     H3      H       H       0       1.121       -3.541      30.080      
KTD     H4      H       H       0       -0.009      -3.816      32.243      
KTD     H5      H       H       0       -1.216      -3.755      34.103      
KTD     H6      H       H       0       -3.799      -2.867      33.902      
KTD     H7      H       H       0       -2.923      -2.812      35.210      
KTD     H8      H       H       0       -5.732      -6.469      35.268      
KTD     H9      H       H       0       -7.917      -6.332      36.032      
KTD     H10     H       H       0       -8.794      -4.290      36.710      
KTD     H11     H       H       0       -7.475      -2.379      36.623      
KTD     H12     H       H       0       -5.290      -2.501      35.864      
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.aromatic
_chem_comp_bond.value_dist_nucleus
_chem_comp_bond.value_dist_nucleus_esd
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
KTD          N1          N2      DOUBLE       y     1.324  0.0200     1.324  0.0200
KTD         SAP          N1      SINGLE       y     1.652  0.0200     1.652  0.0200
KTD          N2         CAU      SINGLE       y     1.377  0.0100     1.377  0.0100
KTD         CAV         SAP      SINGLE       y     1.695  0.0200     1.695  0.0200
KTD         CAV         CAU      SINGLE       y     1.385  0.0119     1.385  0.0119
KTD         CAU         CAI      DOUBLE       y     1.396  0.0100     1.396  0.0100
KTD         CAJ         CAV      DOUBLE       y     1.382  0.0123     1.382  0.0123
KTD         CAI         CAH      SINGLE       y     1.370  0.0116     1.370  0.0116
KTD         CAJ         CAS      SINGLE       y     1.390  0.0111     1.390  0.0111
KTD         CAH         CAS      DOUBLE       y     1.395  0.0130     1.395  0.0130
KTD         CAS          N3      SINGLE       n     1.406  0.0123     1.406  0.0123
KTD         CAR         OAB      DOUBLE       n     1.235  0.0158     1.235  0.0158
KTD          N3         CAR      SINGLE       n     1.360  0.0168     1.360  0.0168
KTD         CAR           N      SINGLE       n     1.345  0.0100     1.345  0.0100
KTD           N          CA      SINGLE       n     1.451  0.0142     1.451  0.0142
KTD          CA           C      SINGLE       n     1.518  0.0107     1.518  0.0107
KTD           C           O      DOUBLE       n     1.215  0.0100     1.215  0.0100
KTD           C         CAT      SINGLE       n     1.487  0.0105     1.487  0.0105
KTD         CAT         CAG      SINGLE       y     1.389  0.0100     1.389  0.0100
KTD         CAE         CAG      DOUBLE       y     1.384  0.0100     1.384  0.0100
KTD         CAT         CAF      DOUBLE       y     1.389  0.0100     1.389  0.0100
KTD         CAC         CAE      SINGLE       y     1.376  0.0124     1.376  0.0124
KTD         CAF         CAD      SINGLE       y     1.384  0.0100     1.384  0.0100
KTD         CAD         CAC      DOUBLE       y     1.376  0.0124     1.376  0.0124
KTD         CAJ          H1      SINGLE       n     1.082  0.0130     0.941  0.0170
KTD         CAI          H2      SINGLE       n     1.082  0.0130     0.940  0.0191
KTD         CAH          H3      SINGLE       n     1.082  0.0130     0.944  0.0200
KTD          N3          H4      SINGLE       n     1.016  0.0100     0.879  0.0200
KTD           N          H5      SINGLE       n     1.016  0.0100     0.866  0.0200
KTD          CA          H6      SINGLE       n     1.089  0.0100     0.977  0.0115
KTD          CA          H7      SINGLE       n     1.089  0.0100     0.977  0.0115
KTD         CAF          H8      SINGLE       n     1.082  0.0130     0.941  0.0168
KTD         CAD          H9      SINGLE       n     1.082  0.0130     0.943  0.0180
KTD         CAC         H10      SINGLE       n     1.082  0.0130     0.944  0.0161
KTD         CAE         H11      SINGLE       n     1.082  0.0130     0.943  0.0180
KTD         CAG         H12      SINGLE       n     1.082  0.0130     0.941  0.0168
loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
KTD         CAV         CAJ         CAS     118.619    1.50
KTD         CAV         CAJ          H1     120.683    1.50
KTD         CAS         CAJ          H1     120.699    1.50
KTD         SAP         CAV         CAU     108.139    3.00
KTD         SAP         CAV         CAJ     131.254    3.00
KTD         CAU         CAV         CAJ     120.607    1.92
KTD          N1         SAP         CAV     108.139    3.00
KTD          N2          N1         SAP     108.139    3.00
KTD          N1          N2         CAU     106.849    1.50
KTD          N2         CAU         CAV     108.735    1.50
KTD          N2         CAU         CAI     130.658    1.50
KTD         CAV         CAU         CAI     120.607    1.92
KTD         CAU         CAI         CAH     118.003    1.50
KTD         CAU         CAI          H2     120.894    1.50
KTD         CAH         CAI          H2     121.103    1.50
KTD         CAI         CAH         CAS     120.372    1.50
KTD         CAI         CAH          H3     119.673    1.50
KTD         CAS         CAH          H3     119.954    1.50
KTD         CAJ         CAS         CAH     121.792    2.27
KTD         CAJ         CAS          N3     119.130    2.92
KTD         CAH         CAS          N3     119.078    3.00
KTD         CAS          N3         CAR     126.562    2.10
KTD         CAS          N3          H4     116.697    2.05
KTD         CAR          N3          H4     116.740    1.50
KTD         OAB         CAR          N3     123.256    1.50
KTD         OAB         CAR           N     123.035    1.50
KTD          N3         CAR           N     113.719    1.50
KTD         CAR           N          CA     122.088    1.63
KTD         CAR           N          H5     118.865    1.50
KTD          CA           N          H5     119.047    1.62
KTD           N          CA           C     115.346    2.39
KTD           N          CA          H6     108.995    1.50
KTD           N          CA          H7     108.995    1.50
KTD           C          CA          H6     108.423    2.24
KTD           C          CA          H7     108.423    2.24
KTD          H6          CA          H7     107.908    1.50
KTD          CA           C           O     120.131    1.50
KTD          CA           C         CAT     118.520    1.50
KTD           O           C         CAT     121.349    1.50
KTD           C         CAT         CAG     120.649    1.91
KTD           C         CAT         CAF     120.649    1.91
KTD         CAG         CAT         CAF     118.703    1.50
KTD         CAT         CAF         CAD     120.490    1.50
KTD         CAT         CAF          H8     119.780    1.50
KTD         CAD         CAF          H8     119.730    1.50
KTD         CAF         CAD         CAC     120.200    1.50
KTD         CAF         CAD          H9     119.855    1.50
KTD         CAC         CAD          H9     119.945    1.50
KTD         CAE         CAC         CAD     119.917    1.50
KTD         CAE         CAC         H10     120.041    1.50
KTD         CAD         CAC         H10     120.041    1.50
KTD         CAG         CAE         CAC     120.200    1.50
KTD         CAG         CAE         H11     119.855    1.50
KTD         CAC         CAE         H11     119.945    1.50
KTD         CAT         CAG         CAE     120.490    1.50
KTD         CAT         CAG         H12     119.780    1.50
KTD         CAE         CAG         H12     119.730    1.50
loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
KTD              const_22         CAS         CAJ         CAV         SAP     180.000    10.0     2
KTD              const_48         CAV         CAJ         CAS          N3     180.000    10.0     2
KTD            sp2_sp2_11         OAB         CAR           N          CA       0.000     5.0     2
KTD             sp2_sp3_2         CAR           N          CA           C     120.000    10.0     6
KTD             sp2_sp3_8           O           C          CA           N     120.000    10.0     6
KTD            sp2_sp2_13          CA           C         CAT         CAG     180.000     5.0     2
KTD              const_52         CAD         CAF         CAT           C     180.000    10.0     2
KTD       const_sp2_sp2_2         CAE         CAG         CAT           C     180.000     5.0     2
KTD              const_17         CAC         CAD         CAF         CAT       0.000    10.0     2
KTD              const_13         CAE         CAC         CAD         CAF       0.000    10.0     2
KTD       const_sp2_sp2_9         CAD         CAC         CAE         CAG       0.000     5.0     2
KTD              const_41         CAU         CAV         SAP          N1       0.000    10.0     2
KTD              const_25          N2         CAU         CAV         SAP       0.000    10.0     2
KTD       const_sp2_sp2_5         CAC         CAE         CAG         CAT       0.000     5.0     2
KTD              const_43          N2          N1         SAP         CAV       0.000    10.0     2
KTD              const_44         SAP          N1          N2         CAU       0.000    10.0     2
KTD              const_45         CAV         CAU          N2          N1       0.000    10.0     2
KTD              const_30         CAH         CAI         CAU          N2     180.000    10.0     2
KTD              const_33         CAS         CAH         CAI         CAU       0.000    10.0     2
KTD              const_38         CAI         CAH         CAS          N3     180.000    10.0     2
KTD             sp2_sp2_1         CAJ         CAS          N3         CAR     180.000     5.0     2
KTD             sp2_sp2_7         OAB         CAR          N3         CAS       0.000     5.0     2
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
KTD    plan-1         CAH   0.020
KTD    plan-1         CAI   0.020
KTD    plan-1         CAJ   0.020
KTD    plan-1         CAS   0.020
KTD    plan-1         CAU   0.020
KTD    plan-1         CAV   0.020
KTD    plan-1          H1   0.020
KTD    plan-1          H2   0.020
KTD    plan-1          H3   0.020
KTD    plan-1          N1   0.020
KTD    plan-1          N2   0.020
KTD    plan-1          N3   0.020
KTD    plan-1         SAP   0.020
KTD    plan-2           C   0.020
KTD    plan-2         CAC   0.020
KTD    plan-2         CAD   0.020
KTD    plan-2         CAE   0.020
KTD    plan-2         CAF   0.020
KTD    plan-2         CAG   0.020
KTD    plan-2         CAT   0.020
KTD    plan-2         H10   0.020
KTD    plan-2         H11   0.020
KTD    plan-2         H12   0.020
KTD    plan-2          H8   0.020
KTD    plan-2          H9   0.020
KTD    plan-3         CAR   0.020
KTD    plan-3         CAS   0.020
KTD    plan-3          H4   0.020
KTD    plan-3          N3   0.020
KTD    plan-4         CAR   0.020
KTD    plan-4           N   0.020
KTD    plan-4          N3   0.020
KTD    plan-4         OAB   0.020
KTD    plan-5          CA   0.020
KTD    plan-5         CAR   0.020
KTD    plan-5          H5   0.020
KTD    plan-5           N   0.020
KTD    plan-6           C   0.020
KTD    plan-6          CA   0.020
KTD    plan-6         CAT   0.020
KTD    plan-6           O   0.020
loop_
_pdbx_chem_comp_descriptor.comp_id
_pdbx_chem_comp_descriptor.type
_pdbx_chem_comp_descriptor.program
_pdbx_chem_comp_descriptor.program_version
_pdbx_chem_comp_descriptor.descriptor
KTD           SMILES              ACDLabs 12.01                                                                              O=C(c1ccccc1)CNC(=O)Nc2ccc3nnsc3c2
KTD            InChI                InChI  1.03 InChI=1S/C15H12N4O2S/c20-13(10-4-2-1-3-5-10)9-16-15(21)17-11-6-7-12-14(8-11)22-19-18-12/h1-8H,9H2,(H2,16,17,21)
KTD         InChIKey                InChI  1.03                                                                                     PKHSKYFMULMNOC-UHFFFAOYSA-N
KTD SMILES_CANONICAL               CACTVS 3.370                                                                              O=C(NCC(=O)c1ccccc1)Nc2ccc3nnsc3c2
KTD           SMILES               CACTVS 3.370                                                                              O=C(NCC(=O)c1ccccc1)Nc2ccc3nnsc3c2
KTD SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6                                                                          c1ccc(cc1)C(=O)CNC(=O)Nc2ccc3c(c2)snn3
KTD           SMILES "OpenEye OEToolkits" 1.7.6                                                                          c1ccc(cc1)C(=O)CNC(=O)Nc2ccc3c(c2)snn3
loop_
_pdbx_chem_comp_description_generator.comp_id
_pdbx_chem_comp_description_generator.program_name
_pdbx_chem_comp_description_generator.program_version
_pdbx_chem_comp_description_generator.descriptor
KTD acedrg               243         "dictionary generator"                  
KTD acedrg_database      11          "data source"                           
KTD rdkit                2017.03.2   "Chemoinformatics tool"
KTD refmac5              5.8.0238    "optimization tool"                     
