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 #