data_1WA
# 
_chem_comp.id                                    1WA 
_chem_comp.name                                  "2-amino-8-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-4-hydroxy-1H-imidazo[1,2-a][1,3,5]triazine-5,8-diium" 
_chem_comp.type                                  "DNA LINKING" 
_chem_comp.pdbx_type                             ATOMN 
_chem_comp.formula                               "C10 H16 N5 O7 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    2 
_chem_comp.pdbx_initial_date                     2013-06-28 
_chem_comp.pdbx_modified_date                    2015-05-22 
_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                        349.237 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1WA 
_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        4KZR 
_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 
1WA OP3    OP3    O 0 1 N Y N 27.791 -5.608  13.760 -6.112 -0.098 0.377  OP3    1WA 1  
1WA P      P      P 0 1 N N N 29.035 -5.748  12.812 -4.863 -1.108 0.268  P      1WA 2  
1WA N1     N1     N 0 1 Y N N 22.149 -10.795 8.439  5.305  -0.796 0.703  N1     1WA 3  
1WA C2     C2     C 0 1 Y N N 23.111 -11.725 8.406  4.610  -0.075 1.572  C2     1WA 4  
1WA N2     N2     N 0 1 N N N 22.831 -12.914 7.803  5.153  0.242  2.785  N2     1WA 5  
1WA N3     N3     N 0 1 Y N N 24.339 -11.364 8.827  3.358  0.349  1.256  N3     1WA 6  
1WA C4     C4     C 0 1 Y N N 24.541 -10.155 9.403  2.829  0.016  0.019  C4     1WA 7  
1WA N5     N5     N 1 1 Y N N 23.554 -9.235  9.502  3.568  -0.716 -0.833 N5     1WA 8  
1WA C6     C6     C 0 1 Y N N 22.400 -9.546  8.922  4.799  -1.115 -0.480 C6     1WA 9  
1WA O6     O6     O 0 1 N N N 21.288 -8.884  9.015  5.533  -1.850 -1.341 O6     1WA 10 
1WA C7     C7     C 0 1 Y N N 24.142 -8.135  10.131 2.839  -0.904 -1.952 C7     1WA 11 
1WA C8     C8     C 0 1 Y N N 25.345 -8.381  10.363 1.652  -0.277 -1.769 C8     1WA 12 
1WA N9     N9     N 1 1 Y N N 25.645 -9.625  10.047 1.668  0.282  -0.552 N9     1WA 13 
1WA "C1'"  "C1'"  C 0 1 N N R 26.902 -10.279 10.126 0.579  1.057  0.047  "C1'"  1WA 14 
1WA "C2'"  "C2'"  C 0 1 N N N 27.713 -9.752  8.975  0.292  2.321  -0.794 "C2'"  1WA 15 
1WA "C3'"  "C3'"  C 0 1 N N S 28.929 -9.027  9.639  -1.243 2.475  -0.729 "C3'"  1WA 16 
1WA "O3'"  "O3'"  O 0 1 N N N 30.168 -9.379  9.060  -1.597 3.715  -0.113 "O3'"  1WA 17 
1WA "C4'"  "C4'"  C 0 1 N N R 28.911 -9.375  11.098 -1.704 1.286  0.144  "C4'"  1WA 18 
1WA "O4'"  "O4'"  O 0 1 N N N 27.577 -9.735  11.276 -0.653 0.304  0.013  "O4'"  1WA 19 
1WA "C5'"  "C5'"  C 0 1 N N N 29.222 -8.403  12.228 -3.027 0.723  -0.378 "C5'"  1WA 20 
1WA "O5'"  "O5'"  O 0 1 N N N 28.584 -7.167  12.069 -3.493 -0.296 0.509  "O5'"  1WA 21 
1WA OP1    OP1    O 0 1 N N N 30.311 -5.774  13.605 -5.006 -2.261 1.383  OP1    1WA 22 
1WA OP2    OP2    O 0 1 N N N 28.804 -4.601  11.962 -4.842 -1.723 -1.078 OP2    1WA 23 
1WA HOP3   HOP3   H 0 0 N Y N 27.282 -4.848  13.505 -6.188 0.342  1.235  HOP3   1WA 24 
1WA HN2    HN2    H 0 1 N N N 21.892 -12.901 7.460  6.047  -0.061 3.010  HN2    1WA 25 
1WA HN2A   HN2A   H 0 0 N N N 23.462 -13.058 7.041  4.645  0.769  3.421  HN2A   1WA 26 
1WA HN3    HN3    H 0 1 N N N 25.107 -11.994 8.713  2.843  0.877  1.886  HN3    1WA 27 
1WA H7     H7     H 0 1 N N N 23.635 -7.214  10.379 3.145  -1.452 -2.831 H7     1WA 28 
1WA H8     H8     H 0 1 N N N 26.047 -7.668  10.769 0.838  -0.234 -2.478 H8     1WA 29 
1WA "H1'"  "H1'"  H 0 1 N N N 26.837 -11.377 10.130 0.828  1.330  1.073  "H1'"  1WA 30 
1WA "H2'"  "H2'"  H 0 1 N N N 28.057 -10.577 8.334  0.783  3.190  -0.356 "H2'"  1WA 31 
1WA "H2'A" "H2'A" H 0 0 N N N 27.121 -9.045  8.376  0.618  2.176  -1.824 "H2'A" 1WA 32 
1WA "H3'"  "H3'"  H 0 1 N N N 28.768 -7.944  9.538  -1.677 2.406  -1.727 "H3'"  1WA 33 
1WA "HO3'" "HO3'" H 0 0 N Y N 30.868 -8.911  9.500  -1.279 4.495  -0.588 "HO3'" 1WA 34 
1WA "H4'"  "H4'"  H 0 1 N N N 29.547 -10.261 11.240 -1.806 1.596  1.184  "H4'"  1WA 35 
1WA "H5'"  "H5'"  H 0 1 N N N 28.892 -8.850  13.177 -3.766 1.523  -0.432 "H5'"  1WA 36 
1WA "H5'A" "H5'A" H 0 0 N N N 30.309 -8.236  12.260 -2.876 0.300  -1.371 "H5'A" 1WA 37 
1WA HOP1   HOP1   H 0 0 N N N 30.813 -4.988  13.424 -5.810 -2.791 1.299  HOP1   1WA 38 
1WA HO6    HO6    H 0 1 N N N 20.568 -9.431  8.724  6.406  -2.092 -1.005 HO6    1WA 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 
1WA P     OP3    SING N N 1  
1WA OP3   HOP3   SING N N 2  
1WA OP2   P      DOUB N N 3  
1WA "O5'" P      SING N N 4  
1WA P     OP1    SING N N 5  
1WA C2    N1     DOUB Y N 6  
1WA N1    C6     SING Y N 7  
1WA N2    C2     SING N N 8  
1WA C2    N3     SING Y N 9  
1WA N2    HN2    SING N N 10 
1WA N2    HN2A   SING N N 11 
1WA N3    C4     SING Y N 12 
1WA N3    HN3    SING N N 13 
1WA C4    N5     SING Y N 14 
1WA C4    N9     DOUB Y N 15 
1WA C6    N5     DOUB Y N 16 
1WA N5    C7     SING Y N 17 
1WA C6    O6     SING N N 18 
1WA C7    C8     DOUB Y N 19 
1WA C7    H7     SING N N 20 
1WA N9    C8     SING Y N 21 
1WA C8    H8     SING N N 22 
1WA N9    "C1'"  SING N N 23 
1WA "C2'" "C1'"  SING N N 24 
1WA "C1'" "O4'"  SING N N 25 
1WA "C1'" "H1'"  SING N N 26 
1WA "C2'" "C3'"  SING N N 27 
1WA "C2'" "H2'"  SING N N 28 
1WA "C2'" "H2'A" SING N N 29 
1WA "O3'" "C3'"  SING N N 30 
1WA "C3'" "C4'"  SING N N 31 
1WA "C3'" "H3'"  SING N N 32 
1WA "O3'" "HO3'" SING N N 33 
1WA "C4'" "O4'"  SING N N 34 
1WA "C4'" "C5'"  SING N N 35 
1WA "C4'" "H4'"  SING N N 36 
1WA "O5'" "C5'"  SING N N 37 
1WA "C5'" "H5'"  SING N N 38 
1WA "C5'" "H5'A" SING N N 39 
1WA OP1   HOP1   SING N N 40 
1WA O6    HO6    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 
1WA SMILES           ACDLabs              12.01 "O=P(O)(O)OCC3OC([n+]2c1NC(=NC(O)=[n+]1cc2)N)CC3O"                                                                                                      
1WA InChI            InChI                1.03  "InChI=1S/C10H14N5O7P/c11-8-12-9-14(1-2-15(9)10(17)13-8)7-3-5(16)6(22-7)4-21-23(18,19)20/h1-2,5-7,16H,3-4H2,(H4,11,13,17,18,19,20)/p+2/t5-,6+,7+/m0/s1" 
1WA InChIKey         InChI                1.03  ZQGLFPASUDBGAQ-RRKCRQDMSA-P                                                                                                                             
1WA SMILES_CANONICAL CACTVS               3.385 "Nc1[nH]c2[n+](cc[n+]2c(O)n1)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3"                                                                                    
1WA SMILES           CACTVS               3.385 "Nc1[nH]c2[n+](cc[n+]2c(O)n1)[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3"                                                                                        
1WA SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1c[n+]-2c(nc([nH]c2[n+]1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)N)O"                                                                                     
1WA SMILES           "OpenEye OEToolkits" 1.7.6 "c1c[n+]-2c(nc([nH]c2[n+]1C3CC(C(O3)COP(=O)(O)O)O)N)O"                                                                                                  
# 
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 
1WA "SYSTEMATIC NAME" ACDLabs              12.01 "2-amino-8-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-4-hydroxy-1H-imidazo[1,2-a][1,3,5]triazine-5,8-diium"                   
1WA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(2R,3S,5R)-5-(2-azanyl-4-oxidanyl-1H-imidazo[1,2-a][1,3,5]triazine-5,8-diium-8-yl)-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
1WA "Create component"         2013-06-28 RCSB 
1WA "Modify leaving atom flag" 2014-10-17 RCSB 
1WA "Other modification"       2014-10-29 RCSB 
1WA "Initial release"          2015-05-27 RCSB 
