data_7ZF
# 
_chem_comp.id                                    7ZF 
_chem_comp.name                                  N-phenyl-1,3,5-triazine-2,4-diamine 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H9 N5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-02-23 
_chem_comp.pdbx_modified_date                    2017-05-19 
_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                        187.201 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     7ZF 
_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        5X4M 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
7ZF C4  C1 C 0 1 Y N N 39.413 -8.311 -15.121 1.742  -0.713 -0.582 C4  7ZF 1  
7ZF C5  C2 C 0 1 Y N N 39.106 -6.225 -13.991 2.633  1.292  0.401  C5  7ZF 2  
7ZF C6  C3 C 0 1 Y N N 38.888 -7.440 -10.040 -1.812 -1.626 0.450  C6  7ZF 3  
7ZF C7  C4 C 0 1 Y N N 38.793 -7.565 -14.146 1.558  0.584  -0.121 C7  7ZF 4  
7ZF C8  C5 C 0 1 Y N N 37.045 -8.688 -9.932  -3.130 0.192  -0.039 C8  7ZF 5  
7ZF N12 N1 N 0 1 Y N N 36.947 -8.807 -11.266 -2.043 0.939  -0.199 N12 7ZF 6  
7ZF C1  C6 C 0 1 Y N N 40.665 -6.398 -15.784 4.060  -0.591 0.009  C1  7ZF 7  
7ZF C2  C7 C 0 1 Y N N 40.352 -7.732 -15.941 2.992  -1.297 -0.516 C2  7ZF 8  
7ZF C3  C8 C 0 1 Y N N 40.043 -5.641 -14.810 3.882  0.704  0.459  C3  7ZF 9  
7ZF C9  C9 C 0 1 Y N N 37.897 -8.166 -11.939 -0.841 0.402  -0.023 C9  7ZF 10 
7ZF N10 N2 N 0 1 Y N N 37.990 -8.027 -9.256  -3.010 -1.094 0.286  N10 7ZF 11 
7ZF N11 N3 N 0 1 Y N N 38.886 -7.465 -11.366 -0.729 -0.885 0.298  N11 7ZF 12 
7ZF N13 N4 N 0 1 N N N 36.084 -9.313 -9.196  -4.381 0.748  -0.210 N13 7ZF 13 
7ZF N14 N5 N 0 1 N N N 37.845 -8.219 -13.337 0.292  1.176  -0.182 N14 7ZF 14 
7ZF H1  H1 H 0 1 N N N 39.161 -9.354 -15.243 0.908  -1.267 -0.988 H1  7ZF 15 
7ZF H2  H2 H 0 1 N N N 38.615 -5.640 -13.228 2.493  2.300  0.760  H2  7ZF 16 
7ZF H3  H3 H 0 1 N N N 39.687 -6.897 -9.557  -1.719 -2.669 0.714  H3  7ZF 17 
7ZF H4  H4 H 0 1 N N N 41.402 -5.941 -16.428 5.037  -1.048 0.055  H4  7ZF 18 
7ZF H5  H5 H 0 1 N N N 40.842 -8.318 -16.704 3.136  -2.305 -0.874 H5  7ZF 19 
7ZF H6  H6 H 0 1 N N N 40.291 -4.597 -14.693 4.720  1.257  0.856  H6  7ZF 20 
7ZF H7  H7 H 0 1 N N N 35.442 -9.774 -9.808  -5.175 0.202  -0.094 H7  7ZF 21 
7ZF H8  H8 H 0 1 N N N 36.511 -9.987 -8.593  -4.468 1.684  -0.447 H8  7ZF 22 
7ZF H9  H9 H 0 1 N N N 37.111 -8.738 -13.775 0.210  2.130  -0.336 H9  7ZF 23 
# 
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 
7ZF C2  C1  DOUB Y N 1  
7ZF C2  C4  SING Y N 2  
7ZF C1  C3  SING Y N 3  
7ZF C4  C7  DOUB Y N 4  
7ZF C3  C5  DOUB Y N 5  
7ZF C7  C5  SING Y N 6  
7ZF C7  N14 SING N N 7  
7ZF N14 C9  SING N N 8  
7ZF C9  N11 DOUB Y N 9  
7ZF C9  N12 SING Y N 10 
7ZF N11 C6  SING Y N 11 
7ZF N12 C8  DOUB Y N 12 
7ZF C6  N10 DOUB Y N 13 
7ZF C8  N10 SING Y N 14 
7ZF C8  N13 SING N N 15 
7ZF C4  H1  SING N N 16 
7ZF C5  H2  SING N N 17 
7ZF C6  H3  SING N N 18 
7ZF C1  H4  SING N N 19 
7ZF C2  H5  SING N N 20 
7ZF C3  H6  SING N N 21 
7ZF N13 H7  SING N N 22 
7ZF N13 H8  SING N N 23 
7ZF N14 H9  SING N N 24 
# 
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 
7ZF InChI            InChI                1.03  "InChI=1S/C9H9N5/c10-8-11-6-12-9(14-8)13-7-4-2-1-3-5-7/h1-6H,(H3,10,11,12,13,14)" 
7ZF InChIKey         InChI                1.03  YMFGJWGABDOFID-UHFFFAOYSA-N                                                       
7ZF SMILES_CANONICAL CACTVS               3.385 "Nc1ncnc(Nc2ccccc2)n1"                                                            
7ZF SMILES           CACTVS               3.385 "Nc1ncnc(Nc2ccccc2)n1"                                                            
7ZF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)Nc2ncnc(n2)N"                                                          
7ZF SMILES           "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)Nc2ncnc(n2)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 
7ZF "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}2-phenyl-1,3,5-triazine-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 
7ZF "Create component" 2017-02-23 PDBJ 
7ZF "Initial release"  2017-05-24 RCSB 
# 
