data_3D7 # _chem_comp.id 3D7 _chem_comp.name "3-amino-5-(1-methyl-1H-pyrazol-4-yl)pyridin-2(1H)-one" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H10 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-03-24 _chem_comp.pdbx_modified_date 2015-04-03 _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 190.202 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3D7 _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 4CV8 _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 3D7 O O O 0 1 N N N -0.637 -22.860 -47.629 -4.095 -0.699 0.030 O 3D7 1 3D7 C4 C4 C 0 1 N N N 0.129 -22.587 -46.686 -2.889 -0.513 -0.016 C4 3D7 2 3D7 C C C 0 1 N N N 0.513 -21.177 -46.261 -2.365 0.776 0.227 C 3D7 3 3D7 N N N 0 1 N N N 0.043 -20.110 -47.041 -3.221 1.844 0.520 N 3D7 4 3D7 N1 N1 N 0 1 N N N 0.640 -23.658 -45.917 -2.062 -1.539 -0.292 N1 3D7 5 3D7 C3 C3 C 0 1 N N N 1.445 -23.446 -44.791 -0.716 -1.355 -0.348 C3 3D7 6 3D7 C2 C2 C 0 1 N N N 1.770 -22.153 -44.373 -0.174 -0.125 -0.125 C2 3D7 7 3D7 C1 C1 C 0 1 N N N 1.308 -20.994 -45.134 -1.014 0.970 0.172 C1 3D7 8 3D7 C5 C5 C 0 1 Y N N 2.500 -21.952 -43.121 1.299 0.062 -0.189 C5 3D7 9 3D7 C7 C7 C 0 1 Y N N 3.450 -20.923 -42.814 1.998 0.846 -1.126 C7 3D7 10 3D7 N3 N3 N 0 1 Y N N 3.906 -21.034 -41.526 3.274 0.760 -0.857 N3 3D7 11 3D7 N2 N2 N 0 1 Y N N 3.263 -22.125 -41.018 3.439 -0.076 0.254 N2 3D7 12 3D7 C8 C8 C 0 1 N N N 3.515 -22.607 -39.645 4.715 -0.434 0.878 C8 3D7 13 3D7 C6 C6 C 0 1 Y N N 2.399 -22.705 -41.947 2.218 -0.489 0.654 C6 3D7 14 3D7 H1 H1 H 0 1 N N N 0.420 -24.596 -46.186 -2.431 -2.422 -0.452 H1 3D7 15 3D7 HN1 HN1 H 0 1 N N N 0.366 -19.246 -46.654 -4.180 1.701 0.558 HN1 3D7 16 3D7 HN2 HN2 H 0 1 N N N 0.385 -20.205 -47.976 -2.856 2.727 0.686 HN2 3D7 17 3D7 HA HA H 0 1 N N N 1.583 -19.997 -44.822 -0.594 1.948 0.354 HA 3D7 18 3D7 H3 H3 H 0 1 N N N 1.820 -24.294 -44.238 -0.071 -2.191 -0.571 H3 3D7 19 3D7 H7 H7 H 0 1 N N N 3.766 -20.159 -43.508 1.557 1.419 -1.928 H7 3D7 20 3D7 H6 H6 H 0 1 N N N 1.772 -23.570 -41.790 2.008 -1.141 1.489 H6 3D7 21 3D7 H81C H81C H 0 0 N N N 4.262 -21.961 -39.160 4.955 0.291 1.656 H81C 3D7 22 3D7 H82C H82C H 0 0 N N N 2.578 -22.580 -39.069 4.637 -1.428 1.319 H82C 3D7 23 3D7 H83C H83C H 0 0 N N N 3.892 -23.640 -39.682 5.502 -0.432 0.123 H83C 3D7 24 # 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 3D7 O C4 DOUB N N 1 3D7 C4 C SING N N 2 3D7 C4 N1 SING N N 3 3D7 C N SING N N 4 3D7 C C1 DOUB N N 5 3D7 N1 C3 SING N N 6 3D7 C3 C2 DOUB N N 7 3D7 C2 C1 SING N N 8 3D7 C2 C5 SING N N 9 3D7 C5 C7 SING Y N 10 3D7 C5 C6 DOUB Y N 11 3D7 C7 N3 DOUB Y N 12 3D7 N3 N2 SING Y N 13 3D7 N2 C8 SING N N 14 3D7 N2 C6 SING Y N 15 3D7 N1 H1 SING N N 16 3D7 N HN1 SING N N 17 3D7 N HN2 SING N N 18 3D7 C1 HA SING N N 19 3D7 C3 H3 SING N N 20 3D7 C7 H7 SING N N 21 3D7 C6 H6 SING N N 22 3D7 C8 H81C SING N N 23 3D7 C8 H82C SING N N 24 3D7 C8 H83C SING N N 25 # 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 3D7 SMILES ACDLabs 12.01 "O=C2NC=C(c1cn(nc1)C)C=C2N" 3D7 InChI InChI 1.03 "InChI=1S/C9H10N4O/c1-13-5-7(4-12-13)6-2-8(10)9(14)11-3-6/h2-5H,10H2,1H3,(H,11,14)" 3D7 InChIKey InChI 1.03 ZGGRJKLRPVNTDT-UHFFFAOYSA-N 3D7 SMILES_CANONICAL CACTVS 3.385 "Cn1cc(cn1)C2=CNC(=O)C(=C2)N" 3D7 SMILES CACTVS 3.385 "Cn1cc(cn1)C2=CNC(=O)C(=C2)N" 3D7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cn1cc(cn1)C2=CNC(=O)C(=C2)N" 3D7 SMILES "OpenEye OEToolkits" 1.7.6 "Cn1cc(cn1)C2=CNC(=O)C(=C2)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 3D7 "SYSTEMATIC NAME" ACDLabs 12.01 "3-amino-5-(1-methyl-1H-pyrazol-4-yl)pyridin-2(1H)-one" 3D7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-azanyl-5-(1-methylpyrazol-4-yl)-1H-pyridin-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 3D7 "Create component" 2014-03-24 EBI 3D7 "Initial release" 2015-04-08 RCSB #