data_2YL # _chem_comp.id 2YL _chem_comp.name "6-amino-4-phenyl-1,3,5-triazin-2(1H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H8 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-04-17 _chem_comp.pdbx_modified_date 2015-06-05 _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 188.186 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2YL _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 4Q4M _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 2YL N1 N1 N 0 1 N N N 104.918 18.065 23.749 -2.842 0.060 -0.002 N1 2YL 1 2YL C2 C2 C 0 1 N N N 105.984 18.390 22.986 -2.145 1.215 -0.000 C2 2YL 2 2YL N3 N3 N 0 1 N N N 105.884 18.412 21.642 -0.810 1.182 -0.000 N3 2YL 3 2YL C4 C4 C 0 1 N N N 104.710 18.091 21.062 -0.169 0.020 -0.001 C4 2YL 4 2YL N5 N5 N 0 1 N N N 103.642 17.764 21.820 -0.846 -1.131 -0.002 N5 2YL 5 2YL C6 C6 C 0 1 N N N 103.745 17.753 23.165 -2.169 -1.128 0.003 C6 2YL 6 2YL N7 N7 N 0 1 N N N 102.674 17.422 23.930 -2.859 -2.307 0.002 N7 2YL 7 2YL O8 O8 O 0 1 N N N 107.064 18.678 23.528 -2.731 2.284 0.000 O8 2YL 8 2YL C9 C9 C 0 1 Y N N 104.278 18.142 16.825 4.081 -0.040 0.001 C9 2YL 9 2YL C10 C10 C 0 1 Y N N 105.083 19.087 17.445 3.409 1.169 0.001 C10 2YL 10 2YL C11 C11 C 0 1 Y N N 105.230 19.073 18.828 2.029 1.195 0.001 C11 2YL 11 2YL C12 C12 C 0 1 Y N N 104.571 18.110 19.587 1.312 -0.001 -0.001 C12 2YL 12 2YL C13 C13 C 0 1 Y N N 103.762 17.171 18.971 1.995 -1.217 -0.001 C13 2YL 13 2YL C14 C14 C 0 1 Y N N 103.621 17.187 17.590 3.375 -1.230 -0.000 C14 2YL 14 2YL H2 H2 H 0 1 N N N 101.804 17.185 23.497 -2.378 -3.149 -0.003 H2 2YL 15 2YL H3 H3 H 0 1 N N N 102.755 17.415 24.927 -3.829 -2.301 0.006 H3 2YL 16 2YL H4 H4 H 0 1 N N N 104.163 18.149 15.751 5.161 -0.055 -0.003 H4 2YL 17 2YL H5 H5 H 0 1 N N N 105.595 19.832 16.854 3.965 2.095 0.002 H5 2YL 18 2YL H6 H6 H 0 1 N N N 105.855 19.809 19.313 1.506 2.140 0.002 H6 2YL 19 2YL H7 H7 H 0 1 N N N 103.243 16.430 19.561 1.446 -2.147 -0.002 H7 2YL 20 2YL H8 H8 H 0 1 N N N 102.996 16.451 17.107 3.905 -2.171 -0.001 H8 2YL 21 2YL H9 H9 H 0 1 N N N 104.999 18.056 24.746 -3.811 0.073 -0.001 H9 2YL 22 # 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 2YL C9 C10 DOUB Y N 1 2YL C9 C14 SING Y N 2 2YL C10 C11 SING Y N 3 2YL C14 C13 DOUB Y N 4 2YL C11 C12 DOUB Y N 5 2YL C13 C12 SING Y N 6 2YL C12 C4 SING N N 7 2YL C4 N3 DOUB N N 8 2YL C4 N5 SING N N 9 2YL N3 C2 SING N N 10 2YL N5 C6 DOUB N N 11 2YL C2 O8 DOUB N N 12 2YL C2 N1 SING N N 13 2YL C6 N1 SING N N 14 2YL C6 N7 SING N N 15 2YL N7 H2 SING N N 16 2YL N7 H3 SING N N 17 2YL C9 H4 SING N N 18 2YL C10 H5 SING N N 19 2YL C11 H6 SING N N 20 2YL C13 H7 SING N N 21 2YL C14 H8 SING N N 22 2YL N1 H9 SING N N 23 # 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 2YL SMILES ACDLabs 12.01 "O=C1N=C(N=C(N)N1)c2ccccc2" 2YL InChI InChI 1.03 "InChI=1S/C9H8N4O/c10-8-11-7(12-9(14)13-8)6-4-2-1-3-5-6/h1-5H,(H3,10,11,12,13,14)" 2YL InChIKey InChI 1.03 ZBKCUYOBOGCDKC-UHFFFAOYSA-N 2YL SMILES_CANONICAL CACTVS 3.385 "NC1=NC(=NC(=O)N1)c2ccccc2" 2YL SMILES CACTVS 3.385 "NC1=NC(=NC(=O)N1)c2ccccc2" 2YL SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)C2=NC(=O)NC(=N2)N" 2YL SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)C2=NC(=O)NC(=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 2YL "SYSTEMATIC NAME" ACDLabs 12.01 "6-amino-4-phenyl-1,3,5-triazin-2(1H)-one" 2YL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 6-azanyl-4-phenyl-1H-1,3,5-triazin-2-one # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2YL "Create component" 2014-04-17 RCSB 2YL "Modify name" 2014-04-24 RCSB 2YL "Initial release" 2015-06-10 RCSB #