data_OAG
# 
_chem_comp.id                                    OAG 
_chem_comp.name                                  "6-{[(2,5-dichlorophenyl)amino]methyl}pyrido[2,3-d]pyrimidine-2,4-diamine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H12 Cl2 N6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2010-01-08 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        335.191 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     OAG 
_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        3L3W 
_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 
OAG C1     C1   C  0 1 N N N 31.146 13.062 0.241  -0.510 0.951  0.410  C1   OAG 1  
OAG N1     N1   N  0 1 N N N 31.889 14.222 0.702  -1.210 -0.324 0.238  N1   OAG 2  
OAG CL2    CL2  CL 0 0 N N N 29.232 15.399 1.394  -2.371 -3.043 -0.091 CL2  OAG 3  
OAG CL5    CL5  CL 0 0 N N N 34.650 18.285 0.279  -5.585 2.309  -0.091 CL5  OAG 4  
OAG C9     C9   C  0 1 Y N N 29.044 12.597 -1.112 1.779  0.663  -0.536 C9   OAG 5  
OAG "C1'"  C1*  C  0 1 Y N N 31.811 15.531 0.740  -2.598 -0.343 0.072  C1*  OAG 6  
OAG "N1'"  N1*  N  0 1 Y N N 28.599 12.644 -4.701 4.941  -0.015 1.141  N1*  OAG 7  
OAG C10    C10  C  0 1 Y N N 30.390 12.977 -1.099 0.967  0.697  0.567  C10  OAG 8  
OAG C11    C11  C  0 1 Y N N 30.702 16.244 1.092  -3.263 -1.553 -0.092 C11  OAG 9  
OAG C12    C12  C  0 1 Y N N 31.961 18.291 0.946  -5.346 -0.383 -0.256 C12  OAG 10 
OAG "C2'"  C2*  C  0 1 Y N N 27.262 12.309 -4.822 5.753  -0.054 0.102  C2*  OAG 11 
OAG "N2'"  N2*  N  0 1 N N N 26.738 12.219 -6.058 7.095  -0.297 0.321  N2*  OAG 12 
OAG "C3'"  C3*  C  0 1 Y N N 30.746 17.627 1.198  -4.635 -1.569 -0.255 C3*  OAG 13 
OAG "N3'"  N3*  N  0 1 Y N N 26.506 12.116 -3.757 5.336  0.130  -1.148 N3*  OAG 14 
OAG "C4'"  C4*  C  0 1 Y N N 27.042 12.169 -2.522 4.060  0.366  -1.420 C4*  OAG 15 
OAG "N4'"  N4*  N  0 1 N N N 26.212 11.954 -1.518 3.638  0.555  -2.717 N4*  OAG 16 
OAG C4A    C4A  C  0 1 Y N N 28.381 12.511 -2.357 3.143  0.419  -0.341 C4A  OAG 17 
OAG "C5'"  C5*  C  0 1 Y N N 33.094 17.553 0.622  -4.688 0.822  -0.088 C5*  OAG 18 
OAG "C6'"  C6*  C  0 1 Y N N 33.006 16.195 0.545  -3.315 0.845  0.076  C6*  OAG 19 
OAG "C7'"  C7*  C  0 1 Y N N 31.074 13.213 -2.256 1.508  0.496  1.831  C7*  OAG 20 
OAG "N8'"  N8*  N  0 1 Y N N 30.397 13.109 -3.402 2.791  0.272  2.007  N8*  OAG 21 
OAG C8A    C8A  C  0 1 Y N N 29.128 12.760 -3.475 3.631  0.217  0.974  C8A  OAG 22 
OAG H1     H1   H  0 1 N N N 30.373 12.905 1.007  -0.680 1.580  -0.464 H1   OAG 23 
OAG H1A    H1A  H  0 1 N N N 31.892 12.256 0.191  -0.889 1.456  1.299  H1A  OAG 24 
OAG HN1    HN1  H  0 1 N N N 31.938 14.021 1.680  -0.710 -1.156 0.239  HN1  OAG 25 
OAG H9     H9   H  0 1 N N N 28.524 12.375 -0.192 1.377  0.817  -1.527 H9   OAG 26 
OAG H12    H12  H  0 1 N N N 32.013 19.368 1.004  -6.418 -0.398 -0.385 H12  OAG 27 
OAG "HN2'" HN2* H  0 0 N N N 27.445 12.422 -6.736 7.422  -0.435 1.224  HN2* OAG 28 
OAG HN2A   HN2A H  0 0 N N N 26.390 11.293 -6.206 7.711  -0.330 -0.428 HN2A OAG 29 
OAG "H3'"  H3*  H  0 1 N N N 29.862 18.185 1.470  -5.152 -2.508 -0.382 H3*  OAG 30 
OAG "HN4'" HN4* H  0 0 N N N 25.294 11.783 -1.875 4.276  0.516  -3.446 HN4* OAG 31 
OAG HN4A   HN4A H  0 0 N N N 26.520 11.159 -0.996 2.701  0.727  -2.902 HN4A OAG 32 
OAG "H6'"  H6*  H  0 1 N N N 33.895 15.623 0.325  -2.802 1.786  0.207  H6*  OAG 33 
OAG "H7'"  H7*  H  0 1 N N N 32.122 13.474 -2.245 0.856  0.526  2.692  H7*  OAG 34 
# 
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 
OAG C10   C1     SING N N 1  
OAG C1    N1     SING N N 2  
OAG C1    H1     SING N N 3  
OAG C1    H1A    SING N N 4  
OAG N1    "C1'"  SING N N 5  
OAG N1    HN1    SING N N 6  
OAG C11   CL2    SING N N 7  
OAG CL5   "C5'"  SING N N 8  
OAG C4A   C9     DOUB Y N 9  
OAG C9    C10    SING Y N 10 
OAG C9    H9     SING N N 11 
OAG "C6'" "C1'"  DOUB Y N 12 
OAG "C1'" C11    SING Y N 13 
OAG "C2'" "N1'"  DOUB Y N 14 
OAG "N1'" C8A    SING Y N 15 
OAG "C7'" C10    DOUB Y N 16 
OAG C11   "C3'"  DOUB Y N 17 
OAG "C5'" C12    DOUB Y N 18 
OAG C12   "C3'"  SING Y N 19 
OAG C12   H12    SING N N 20 
OAG "N2'" "C2'"  SING N N 21 
OAG "C2'" "N3'"  SING Y N 22 
OAG "N2'" "HN2'" SING N N 23 
OAG "N2'" HN2A   SING N N 24 
OAG "C3'" "H3'"  SING N N 25 
OAG "N3'" "C4'"  DOUB Y N 26 
OAG "C4'" C4A    SING Y N 27 
OAG "C4'" "N4'"  SING N N 28 
OAG "N4'" "HN4'" SING N N 29 
OAG "N4'" HN4A   SING N N 30 
OAG C8A   C4A    SING Y N 31 
OAG "C6'" "C5'"  SING Y N 32 
OAG "C6'" "H6'"  SING N N 33 
OAG "N8'" "C7'"  SING Y N 34 
OAG "C7'" "H7'"  SING N N 35 
OAG C8A   "N8'"  DOUB Y N 36 
# 
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 
OAG SMILES_CANONICAL CACTVS               3.352 "Nc1nc(N)c2cc(CNc3cc(Cl)ccc3Cl)cnc2n1"                                                                                    
OAG SMILES           CACTVS               3.352 "Nc1nc(N)c2cc(CNc3cc(Cl)ccc3Cl)cnc2n1"                                                                                    
OAG SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc(c(cc1Cl)NCc2cc3c(nc(nc3nc2)N)N)Cl"                                                                                  
OAG SMILES           "OpenEye OEToolkits" 1.7.0 "c1cc(c(cc1Cl)NCc2cc3c(nc(nc3nc2)N)N)Cl"                                                                                  
OAG InChI            InChI                1.03  "InChI=1S/C14H12Cl2N6/c15-8-1-2-10(16)11(4-8)19-5-7-3-9-12(17)21-14(18)22-13(9)20-6-7/h1-4,6,19H,5H2,(H4,17,18,20,21,22)" 
OAG InChIKey         InChI                1.03  RSPDQFOJWPXTPN-UHFFFAOYSA-N                                                                                               
# 
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 
OAG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "6-[[(2,5-dichlorophenyl)amino]methyl]pyrido[2,3-d]pyrimidine-2,4-diamine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
OAG "Create component"     2010-01-08 RCSB 
OAG "Modify aromatic_flag" 2011-06-04 RCSB 
OAG "Modify descriptor"    2011-06-04 RCSB 
# 
