data_3WJ # _chem_comp.id 3WJ _chem_comp.name "4-amino-8-(4-aminophenyl)pyrido[2,3-d]pyrimidin-5(8H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H11 N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-11-26 _chem_comp.pdbx_modified_date 2015-10-23 _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 253.259 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3WJ _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 4X2F _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 3WJ C2 C1 C 0 1 Y N N 18.628 70.188 4.229 -0.750 0.287 -0.023 C2 3WJ 1 3WJ C3 C2 C 0 1 Y N N 20.439 70.319 5.800 1.533 -0.421 0.038 C3 3WJ 2 3WJ N6 N1 N 0 1 Y N N 19.368 70.741 3.274 -0.381 1.561 -0.124 N6 3WJ 3 3WJ C7 C3 C 0 1 Y N N 20.726 71.635 6.114 2.109 0.263 1.101 C7 3WJ 4 3WJ C8 C4 C 0 1 Y N N 21.449 69.373 5.824 2.314 -0.804 -1.045 C8 3WJ 5 3WJ C9 C5 C 0 1 N N N 17.072 69.035 6.241 -1.515 -2.400 0.191 C9 3WJ 6 3WJ C10 C6 C 0 1 N N N 16.469 69.226 4.986 -2.536 -1.420 0.099 C10 3WJ 7 3WJ C11 C7 C 0 1 Y N N 16.784 70.097 2.664 -3.051 1.036 -0.092 C11 3WJ 8 3WJ C12 C8 C 0 1 Y N N 18.846 70.953 2.093 -1.284 2.517 -0.202 C12 3WJ 9 3WJ C13 C9 C 0 1 Y N N 22.009 72.013 6.444 3.456 0.561 1.082 C13 3WJ 10 3WJ C14 C10 C 0 1 Y N N 22.736 69.746 6.147 3.662 -0.506 -1.064 C14 3WJ 11 3WJ N1 N2 N 0 1 N N N 19.122 69.955 5.476 0.167 -0.729 0.060 N1 3WJ 12 3WJ C4 C11 C 0 1 N N N 18.344 69.400 6.439 -0.220 -2.028 0.163 C4 3WJ 13 3WJ C5 C12 C 0 1 Y N N 17.292 69.840 3.941 -2.124 -0.016 -0.006 C5 3WJ 14 3WJ O15 O1 O 0 1 N N N 15.328 68.888 4.790 -3.715 -1.732 0.122 O15 3WJ 15 3WJ N16 N3 N 0 1 Y N N 17.599 70.652 1.776 -2.582 2.279 -0.185 N16 3WJ 16 3WJ N17 N4 N 0 1 N N N 15.480 69.763 2.358 -4.407 0.788 -0.080 N17 3WJ 17 3WJ C18 C13 C 0 1 Y N N 23.021 71.067 6.461 4.237 0.178 -0.001 C18 3WJ 18 3WJ N19 N5 N 0 1 N N N 24.327 71.455 6.787 5.602 0.481 -0.021 N19 3WJ 19 3WJ H1 H1 H 0 1 N N N 19.937 72.373 6.100 1.501 0.561 1.943 H1 3WJ 20 3WJ H2 H2 H 0 1 N N N 21.229 68.342 5.590 1.867 -1.336 -1.872 H2 3WJ 21 3WJ H3 H3 H 0 1 N N N 16.507 68.592 7.048 -1.775 -3.444 0.274 H3 3WJ 22 3WJ H4 H4 H 0 1 N N N 19.470 71.400 1.333 -0.948 3.540 -0.284 H4 3WJ 23 3WJ H5 H5 H 0 1 N N N 22.225 73.043 6.688 3.903 1.093 1.909 H5 3WJ 24 3WJ H6 H6 H 0 1 N N N 23.525 69.008 6.156 4.269 -0.804 -1.906 H6 3WJ 25 3WJ H7 H7 H 0 1 N N N 18.774 69.245 7.417 0.541 -2.792 0.225 H7 3WJ 26 3WJ H8 H8 H 0 1 N N N 15.288 70.005 1.407 -4.734 -0.123 -0.011 H8 3WJ 27 3WJ H9 H9 H 0 1 N N N 15.349 68.780 2.485 -5.035 1.525 -0.140 H9 3WJ 28 3WJ H10 H10 H 0 1 N N N 24.345 72.435 6.983 6.003 0.959 0.722 H10 3WJ 29 3WJ H11 H11 H 0 1 N N N 24.634 70.948 7.593 6.147 0.213 -0.777 H11 3WJ 30 # 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 3WJ N16 C12 DOUB Y N 1 3WJ N16 C11 SING Y N 2 3WJ C12 N6 SING Y N 3 3WJ N17 C11 SING N N 4 3WJ C11 C5 DOUB Y N 5 3WJ N6 C2 DOUB Y N 6 3WJ C5 C2 SING Y N 7 3WJ C5 C10 SING N N 8 3WJ C2 N1 SING N N 9 3WJ O15 C10 DOUB N N 10 3WJ C10 C9 SING N N 11 3WJ N1 C3 SING N N 12 3WJ N1 C4 SING N N 13 3WJ C3 C8 DOUB Y N 14 3WJ C3 C7 SING Y N 15 3WJ C8 C14 SING Y N 16 3WJ C7 C13 DOUB Y N 17 3WJ C14 C18 DOUB Y N 18 3WJ C9 C4 DOUB N N 19 3WJ C13 C18 SING Y N 20 3WJ C18 N19 SING N N 21 3WJ C7 H1 SING N N 22 3WJ C8 H2 SING N N 23 3WJ C9 H3 SING N N 24 3WJ C12 H4 SING N N 25 3WJ C13 H5 SING N N 26 3WJ C14 H6 SING N N 27 3WJ C4 H7 SING N N 28 3WJ N17 H8 SING N N 29 3WJ N17 H9 SING N N 30 3WJ N19 H10 SING N N 31 3WJ N19 H11 SING N N 32 # 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 3WJ SMILES ACDLabs 12.01 "O=C2c1c(ncnc1N)N(C=C2)c3ccc(N)cc3" 3WJ InChI InChI 1.03 "InChI=1S/C13H11N5O/c14-8-1-3-9(4-2-8)18-6-5-10(19)11-12(15)16-7-17-13(11)18/h1-7H,14H2,(H2,15,16,17)" 3WJ InChIKey InChI 1.03 VKOOVQQNRDYNBW-UHFFFAOYSA-N 3WJ SMILES_CANONICAL CACTVS 3.385 "Nc1ccc(cc1)N2C=CC(=O)c3c(N)ncnc23" 3WJ SMILES CACTVS 3.385 "Nc1ccc(cc1)N2C=CC(=O)c3c(N)ncnc23" 3WJ SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1N)N2C=CC(=O)c3c2ncnc3N" 3WJ SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1N)N2C=CC(=O)c3c2ncnc3N" # 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 3WJ "SYSTEMATIC NAME" ACDLabs 12.01 "4-amino-8-(4-aminophenyl)pyrido[2,3-d]pyrimidin-5(8H)-one" 3WJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "8-(4-aminophenyl)-4-azanyl-pyrido[2,3-d]pyrimidin-5-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 3WJ "Create component" 2014-11-26 RCSB 3WJ "Initial release" 2015-10-28 RCSB #