data_BZE # _chem_comp.id BZE _chem_comp.name "6-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 BENZOGUANAMINE _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-05-10 _chem_comp.pdbx_modified_date 2020-06-17 _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 BZE _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 4KBE _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 BZE N13 N13 N 0 1 N N N 9.044 16.876 -17.332 -2.861 2.346 0.001 N13 BZE 1 BZE C8 C8 C 0 1 Y N N 10.384 16.976 -17.182 -2.171 1.151 0.001 C8 BZE 2 BZE N11 N11 N 0 1 Y N N 10.924 18.190 -17.039 -2.835 -0.000 -0.001 N11 BZE 3 BZE C7 C7 C 0 1 Y N N 12.249 18.353 -16.878 -2.171 -1.151 -0.001 C7 BZE 4 BZE N12 N12 N 0 1 N N N 12.718 19.600 -16.728 -2.861 -2.346 -0.004 N12 BZE 5 BZE N3 N3 N 0 1 Y N N 13.062 17.271 -16.849 -0.841 -1.152 0.002 N3 BZE 6 BZE N4 N4 N 0 1 Y N N 11.182 15.893 -17.163 -0.841 1.152 -0.001 N4 BZE 7 BZE C1 C1 C 0 1 Y N N 12.514 16.040 -17.004 -0.176 0.000 0.004 C1 BZE 8 BZE C2 C2 C 0 1 Y N N 13.307 14.793 -17.002 1.307 0.000 0.002 C2 BZE 9 BZE C6 C6 C 0 1 Y N N 14.333 14.581 -17.929 2.006 1.206 -0.000 C6 BZE 10 BZE C10 C10 C 0 1 Y N N 15.032 13.379 -17.901 3.386 1.199 -0.003 C10 BZE 11 BZE C14 C14 C 0 1 Y N N 14.716 12.395 -16.963 4.075 0.000 -0.003 C14 BZE 12 BZE C9 C9 C 0 1 Y N N 13.691 12.611 -16.044 3.386 -1.199 -0.001 C9 BZE 13 BZE C5 C5 C 0 1 Y N N 12.989 13.817 -16.066 2.006 -1.206 0.007 C5 BZE 14 BZE H1 H1 H 0 1 N N N 8.789 15.913 -17.419 -2.376 3.186 -0.001 H1 BZE 15 BZE H2 H2 H 0 1 N N N 8.589 17.271 -16.534 -3.831 2.346 -0.001 H2 BZE 16 BZE H3 H3 H 0 1 N N N 11.958 20.249 -16.762 -3.831 -2.346 -0.006 H3 BZE 17 BZE H4 H4 H 0 1 N N N 13.183 19.677 -15.846 -2.376 -3.186 -0.004 H4 BZE 18 BZE H5 H5 H 0 1 N N N 14.579 15.340 -18.656 1.469 2.143 -0.001 H5 BZE 19 BZE H6 H6 H 0 1 N N N 15.827 13.205 -18.612 3.929 2.133 -0.005 H6 BZE 20 BZE H7 H7 H 0 1 N N N 15.266 11.466 -16.949 5.155 0.000 -0.005 H7 BZE 21 BZE H8 H8 H 0 1 N N N 13.441 11.850 -15.319 3.929 -2.133 -0.002 H8 BZE 22 BZE H9 H9 H 0 1 N N N 12.196 13.992 -15.353 1.469 -2.143 0.013 H9 BZE 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 BZE C6 C10 DOUB Y N 1 BZE C6 C2 SING Y N 2 BZE C10 C14 SING Y N 3 BZE N13 C8 SING N N 4 BZE C8 N4 DOUB Y N 5 BZE C8 N11 SING Y N 6 BZE N4 C1 SING Y N 7 BZE N11 C7 DOUB Y N 8 BZE C1 C2 SING N N 9 BZE C1 N3 DOUB Y N 10 BZE C2 C5 DOUB Y N 11 BZE C14 C9 DOUB Y N 12 BZE C7 N3 SING Y N 13 BZE C7 N12 SING N N 14 BZE C5 C9 SING Y N 15 BZE N13 H1 SING N N 16 BZE N13 H2 SING N N 17 BZE N12 H3 SING N N 18 BZE N12 H4 SING N N 19 BZE C6 H5 SING N N 20 BZE C10 H6 SING N N 21 BZE C14 H7 SING N N 22 BZE C9 H8 SING N N 23 BZE C5 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 BZE SMILES ACDLabs 12.01 "n1c(nc(nc1c2ccccc2)N)N" BZE InChI InChI 1.03 "InChI=1S/C9H9N5/c10-8-12-7(13-9(11)14-8)6-4-2-1-3-5-6/h1-5H,(H4,10,11,12,13,14)" BZE InChIKey InChI 1.03 GZVHEAJQGPRDLQ-UHFFFAOYSA-N BZE SMILES_CANONICAL CACTVS 3.370 "Nc1nc(N)nc(n1)c2ccccc2" BZE SMILES CACTVS 3.370 "Nc1nc(N)nc(n1)c2ccccc2" BZE SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)c2nc(nc(n2)N)N" BZE SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)c2nc(nc(n2)N)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 BZE "SYSTEMATIC NAME" ACDLabs 12.01 "6-phenyl-1,3,5-triazine-2,4-diamine" BZE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "6-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 BZE "Create component" 2013-05-10 RCSB BZE "Initial release" 2013-05-22 RCSB BZE "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id BZE _pdbx_chem_comp_synonyms.name BENZOGUANAMINE _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##