data_D65
#

_chem_comp.id                                   D65
_chem_comp.name                                 "2-(1,1-difluoroethyl)-5-methyl-N-[4-(pentafluoro-lambda~6~-sulfanyl)phenyl][1,2,4]triazolo[1,5-a]pyrimidin-7-amine"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C14 H12 F7 N5 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        DSM265
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2014-12-09
_chem_comp.pdbx_modified_date                   2021-03-01
_chem_comp.pdbx_ambiguous_flag                  N
_chem_comp.pdbx_release_status                  REL
_chem_comp.pdbx_replaced_by                     ?
_chem_comp.pdbx_replaces                        ?
_chem_comp.formula_weight                       415.332
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    D65
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  N
_chem_comp.pdbx_ideal_coordinates_details       Corina
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       4RX0
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 RCSB
#   #
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.alt_atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.charge
_chem_comp_atom.pdbx_align
_chem_comp_atom.pdbx_aromatic_flag
_chem_comp_atom.pdbx_leaving_atom_flag
_chem_comp_atom.pdbx_stereo_config
_chem_comp_atom.model_Cartn_x
_chem_comp_atom.model_Cartn_y
_chem_comp_atom.model_Cartn_z
_chem_comp_atom.pdbx_model_Cartn_x_ideal
_chem_comp_atom.pdbx_model_Cartn_y_ideal
_chem_comp_atom.pdbx_model_Cartn_z_ideal
_chem_comp_atom.pdbx_component_atom_id
_chem_comp_atom.pdbx_component_comp_id
_chem_comp_atom.pdbx_ordinal
D65  F7   F7   F  0  1  N  N  N  -31.318   -9.731  -12.945  -4.322   0.820  -1.127  F7   D65   1  
D65  S1   S1   S  0  1  N  N  N  -30.715   -8.340  -13.416  -4.145   0.119   0.312  S1   D65   2  
D65  F4   F4   F  0  1  N  N  N  -30.166   -6.956  -13.923  -3.968  -0.581   1.750  F4   D65   3  
D65  F5   F5   F  0  1  N  N  N  -31.966   -7.605  -12.818  -5.573   0.703   0.771  F5   D65   4  
D65  F3   F3   F  0  1  N  N  N  -31.499   -8.466  -14.774  -3.423   1.446   0.869  F3   D65   5  
D65  F6   F6   F  0  1  N  N  N  -29.920   -8.196  -12.059  -4.867  -1.207  -0.246  F6   D65   6  
D65  C5   C5   C  0  1  Y  N  N  -29.284   -9.175  -14.160  -2.539  -0.537  -0.206  C5   D65   7  
D65  C4   C4   C  0  1  Y  N  N  -28.145   -8.414  -14.378  -1.454  -0.457   0.648  C4   D65   8  
D65  C3   C3   C  0  1  Y  N  N  -27.059   -9.046  -14.952  -0.228  -0.957   0.257  C3   D65   9  
D65  C6   C6   C  0  1  Y  N  N  -29.334  -10.541  -14.492  -2.402  -1.122  -1.451  C6   D65  10  
D65  C1   C1   C  0  1  Y  N  N  -28.221  -11.160  -15.022  -1.178  -1.624  -1.849  C1   D65  11  
D65  C2   C2   C  0  1  Y  N  N  -27.082  -10.381  -15.285  -0.085  -1.540  -0.996  C2   D65  12  
D65  N1   N1   N  0  1  N  N  N  -25.953  -10.888  -15.838   1.155  -2.047  -1.395  N1   D65  13  
D65  C7   C7   C  0  1  Y  N  N  -25.933  -11.733  -16.913   2.270  -1.837  -0.613  C7   D65  14  
D65  C8   C8   C  0  1  Y  N  N  -27.010  -11.905  -17.816   3.002  -2.904  -0.129  C8   D65  15  
D65  C9   C9   C  0  1  Y  N  N  -26.814  -12.810  -18.905   4.123  -2.652   0.659  C9   D65  16  
D65  C10  C10  C  0  1  N  N  N  -27.887  -13.085  -19.930   4.935  -3.803   1.195  C10  D65  17  
D65  N2   N2   N  0  1  Y  N  N  -24.791  -12.425  -17.158   2.675  -0.570  -0.305  N2   D65  18  
D65  C11  C11  C  0  1  Y  N  N  -24.664  -13.293  -18.168   3.782  -0.372   0.472  C11  D65  19  
D65  N5   N5   N  0  1  Y  N  N  -25.647  -13.507  -19.058   4.478  -1.415   0.937  N5   D65  20  
D65  N3   N3   N  0  1  Y  N  N  -23.635  -12.370  -16.403   2.183   0.702  -0.625  N3   D65  21  
D65  C12  C12  C  0  1  Y  N  N  -22.879  -13.286  -17.046   2.976   1.576  -0.055  C12  D65  22  
D65  N4   N4   N  0  1  Y  N  N  -23.421  -13.856  -18.117   3.938   0.941   0.605  N4   D65  23  
D65  C13  C13  C  0  1  N  N  N  -21.511  -13.596  -16.611   2.821   3.072  -0.135  C13  D65  24  
D65  F1   F1   F  0  1  N  N  N  -21.225  -13.098  -15.406   2.891   3.477  -1.473  F1   D65  25  
D65  F2   F2   F  0  1  N  N  N  -20.712  -13.073  -17.526   1.582   3.443   0.400  F2   D65  26  
D65  C14  C14  C  0  1  N  N  N  -21.485  -15.071  -16.493   3.942   3.745   0.660  C14  D65  27  
D65  H1   H1   H  0  1  N  N  N  -28.109   -7.369  -14.110  -1.566  -0.004   1.622  H1   D65  28  
D65  H2   H2   H  0  1  N  N  N  -26.163   -8.474  -15.146   0.619  -0.895   0.924  H2   D65  29  
D65  H3   H3   H  0  1  N  N  N  -30.242  -11.104  -14.332  -3.253  -1.186  -2.114  H3   D65  30  
D65  H4   H4   H  0  1  N  N  N  -28.225  -12.220  -15.230  -1.072  -2.081  -2.821  H4   D65  31  
D65  H5   H5   H  0  1  N  N  N  -25.077  -10.627  -15.433   1.231  -2.547  -2.223  H5   D65  32  
D65  H6   H6   H  0  1  N  N  N  -27.942  -11.374  -17.687   2.710  -3.918  -0.358  H6   D65  33  
D65  H7   H7   H  0  1  N  N  N  -27.523  -13.832  -20.651   5.718  -4.058   0.481  H7   D65  34  
D65  H8   H8   H  0  1  N  N  N  -28.786  -13.470  -19.426   5.387  -3.516   2.144  H8   D65  35  
D65  H9   H9   H  0  1  N  N  N  -28.135  -12.154  -20.460   4.286  -4.665   1.347  H9   D65  36  
D65  H10  H10  H  0  1  N  N  N  -22.185  -15.389  -15.706   4.907   3.457   0.243  H10  D65  37  
D65  H11  H11  H  0  1  N  N  N  -21.783  -15.521  -17.452   3.829   4.828   0.601  H11  D65  38  
D65  H12  H12  H  0  1  N  N  N  -20.468  -15.400  -16.234   3.887   3.430   1.702  H12  D65  39  
#   #
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.value_order
_chem_comp_bond.pdbx_aromatic_flag
_chem_comp_bond.pdbx_stereo_config
_chem_comp_bond.pdbx_ordinal
D65  C10  C9   SING  N  N   1  
D65  N5   C9   DOUB  Y  N   2  
D65  N5   C11  SING  Y  N   3  
D65  C9   C8   SING  Y  N   4  
D65  C11  N4   DOUB  Y  N   5  
D65  C11  N2   SING  Y  N   6  
D65  N4   C12  SING  Y  N   7  
D65  C8   C7   DOUB  Y  N   8  
D65  F2   C13  SING  N  N   9  
D65  N2   C7   SING  Y  N  10  
D65  N2   N3   SING  Y  N  11  
D65  C12  C13  SING  N  N  12  
D65  C12  N3   DOUB  Y  N  13  
D65  C7   N1   SING  N  N  14  
D65  C13  C14  SING  N  N  15  
D65  C13  F1   SING  N  N  16  
D65  N1   C2   SING  N  N  17  
D65  C2   C1   DOUB  Y  N  18  
D65  C2   C3   SING  Y  N  19  
D65  C1   C6   SING  Y  N  20  
D65  C3   C4   DOUB  Y  N  21  
D65  F3   S1   SING  N  N  22  
D65  C6   C5   DOUB  Y  N  23  
D65  C4   C5   SING  Y  N  24  
D65  C5   S1   SING  N  N  25  
D65  F4   S1   SING  N  N  26  
D65  S1   F7   SING  N  N  27  
D65  S1   F5   SING  N  N  28  
D65  S1   F6   SING  N  N  29  
D65  C4   H1   SING  N  N  30  
D65  C3   H2   SING  N  N  31  
D65  C6   H3   SING  N  N  32  
D65  C1   H4   SING  N  N  33  
D65  N1   H5   SING  N  N  34  
D65  C8   H6   SING  N  N  35  
D65  C10  H7   SING  N  N  36  
D65  C10  H8   SING  N  N  37  
D65  C10  H9   SING  N  N  38  
D65  C14  H10  SING  N  N  39  
D65  C14  H11  SING  N  N  40  
D65  C14  H12  SING  N  N  41  
#   #
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
D65  SMILES            ACDLabs               12.01  "FS(F)(F)(F)(F)c1ccc(cc1)Nc2cc(nc3nc(nn23)C(F)(F)C)C"  
D65  InChI             InChI                 1.03   "InChI=1S/C14H12F7N5S/c1-8-7-11(26-13(22-8)24-12(25-26)14(2,15)16)23-9-3-5-10(6-4-9)27(17,18,19,20)21/h3-7,23H,1-2H3"  
D65  InChIKey          InChI                 1.03   OIZSVTOIBNSVOS-UHFFFAOYSA-N  
D65  SMILES_CANONICAL  CACTVS                3.385  "Cc1cc(Nc2ccc(cc2)[S](F)(F)(F)(F)F)n3nc(nc3n1)C(C)(F)F"  
D65  SMILES            CACTVS                3.385  "Cc1cc(Nc2ccc(cc2)[S](F)(F)(F)(F)F)n3nc(nc3n1)C(C)(F)F"  
D65  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.6  "Cc1cc(n2c(n1)nc(n2)C(C)(F)F)Nc3ccc(cc3)S(F)(F)(F)(F)F"  
D65  SMILES            "OpenEye OEToolkits"  1.7.6  "Cc1cc(n2c(n1)nc(n2)C(C)(F)F)Nc3ccc(cc3)S(F)(F)(F)(F)F"  
#   #
loop_
_pdbx_chem_comp_identifier.comp_id
_pdbx_chem_comp_identifier.type
_pdbx_chem_comp_identifier.program
_pdbx_chem_comp_identifier.program_version
_pdbx_chem_comp_identifier.identifier
D65  "SYSTEMATIC NAME"  ACDLabs               12.01  "2-(1,1-difluoroethyl)-5-methyl-N-[4-(pentafluoro-lambda~6~-sulfanyl)phenyl][1,2,4]triazolo[1,5-a]pyrimidin-7-amine"  
D65  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.7.6  "2-[1,1-bis(fluoranyl)ethyl]-5-methyl-N-[4-[pentakis(fluoranyl)-$l^{6}-sulfanyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
D65  "Create component"  2014-12-09  RCSB  
D65  "Initial release"   2015-07-29  RCSB  
D65  "Modify synonyms"   2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     D65
_pdbx_chem_comp_synonyms.name        DSM265
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
