data_3WA # _chem_comp.id 3WA _chem_comp.name "4-aminopyrido[2,3-d]pyrimidin-5(8H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H6 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-11-25 _chem_comp.pdbx_modified_date 2014-12-19 _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 162.149 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3WA _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 4X0M _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 3WA C1 C1 C 0 1 Y N N 17.429 69.268 3.960 -0.042 0.214 0.001 C1 3WA 1 3WA C2 C2 C 0 1 Y N N 18.810 69.622 4.009 0.063 -1.189 0.000 C2 3WA 2 3WA C3 C3 C 0 1 N N N 16.834 68.627 5.159 1.187 1.015 0.001 C3 3WA 3 3WA N6 N1 N 0 1 Y N N 19.383 70.171 2.926 -1.055 -1.911 0.000 N6 3WA 4 3WA C7 C4 C 0 1 N N N 17.651 68.476 6.316 2.423 0.319 0.000 C7 3WA 5 3WA C11 C5 C 0 1 N N N 18.930 68.899 6.293 2.438 -1.028 -0.001 C11 3WA 6 3WA C12 C6 C 0 1 Y N N 18.679 70.304 1.803 -2.233 -1.322 0.001 C12 3WA 7 3WA C4 C7 C 0 1 Y N N 16.719 69.497 2.744 -1.320 0.798 -0.004 C4 3WA 8 3WA N5 N2 N 0 1 N N N 19.504 69.441 5.182 1.301 -1.772 -0.001 N5 3WA 9 3WA O8 O1 O 0 1 N N N 15.689 68.208 5.173 1.148 2.234 0.002 O8 3WA 10 3WA N9 N3 N 0 1 Y N N 17.400 69.998 1.695 -2.378 -0.011 0.002 N9 3WA 11 3WA N10 N4 N 0 1 N N N 15.411 69.086 2.587 -1.474 2.168 -0.002 N10 3WA 12 3WA H1 H1 H 0 1 N N N 17.246 68.024 7.209 3.352 0.869 -0.000 H1 3WA 13 3WA H2 H2 H 0 1 N N N 19.524 68.805 7.190 3.390 -1.537 -0.002 H2 3WA 14 3WA H3 H3 H 0 1 N N N 19.185 70.685 0.929 -3.119 -1.939 0.001 H3 3WA 15 3WA H4 H4 H 0 1 N N N 20.464 69.717 5.221 1.369 -2.740 -0.002 H4 3WA 16 3WA H5 H5 H 0 1 N N N 15.128 69.229 1.639 -0.693 2.744 0.002 H5 3WA 17 3WA H6 H6 H 0 1 N N N 15.337 68.115 2.814 -2.363 2.556 -0.005 H6 3WA 18 # 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 3WA N9 C12 DOUB Y N 1 3WA N9 C4 SING Y N 2 3WA C12 N6 SING Y N 3 3WA N10 C4 SING N N 4 3WA C4 C1 DOUB Y N 5 3WA N6 C2 DOUB Y N 6 3WA C1 C2 SING Y N 7 3WA C1 C3 SING N N 8 3WA C2 N5 SING N N 9 3WA C3 O8 DOUB N N 10 3WA C3 C7 SING N N 11 3WA N5 C11 SING N N 12 3WA C11 C7 DOUB N N 13 3WA C7 H1 SING N N 14 3WA C11 H2 SING N N 15 3WA C12 H3 SING N N 16 3WA N5 H4 SING N N 17 3WA N10 H5 SING N N 18 3WA N10 H6 SING N N 19 # 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 3WA SMILES ACDLabs 12.01 "O=C2c1c(ncnc1N)NC=C2" 3WA InChI InChI 1.03 "InChI=1S/C7H6N4O/c8-6-5-4(12)1-2-9-7(5)11-3-10-6/h1-3H,(H3,8,9,10,11,12)" 3WA InChIKey InChI 1.03 BGXMRRHONOWTLI-UHFFFAOYSA-N 3WA SMILES_CANONICAL CACTVS 3.385 "Nc1ncnc2NC=CC(=O)c12" 3WA SMILES CACTVS 3.385 "Nc1ncnc2NC=CC(=O)c12" 3WA SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1nc(c2c(n1)NC=CC2=O)N" 3WA SMILES "OpenEye OEToolkits" 1.9.2 "c1nc(c2c(n1)NC=CC2=O)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 3WA "SYSTEMATIC NAME" ACDLabs 12.01 "4-aminopyrido[2,3-d]pyrimidin-5(8H)-one" 3WA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-azanyl-8H-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 3WA "Create component" 2014-11-25 EBI 3WA "Initial release" 2014-12-24 RCSB #