data_0ON # _chem_comp.id 0ON _chem_comp.name N-phenylpyridine-3-carboxamide _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H10 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms N-phenylnicotinamide _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-04-03 _chem_comp.pdbx_modified_date 2021-03-01 _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 198.221 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0ON _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 4EH6 _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 0ON CAG CAG C 0 1 Y N N 3.499 -1.367 17.554 -2.328 -0.848 0.532 CAG 0ON 1 0ON CAC CAC C 0 1 Y N N 3.870 -2.074 16.421 -3.686 -1.098 0.547 CAC 0ON 2 0ON CAB CAB C 0 1 Y N N 5.203 -2.085 16.034 -4.571 -0.143 0.081 CAB 0ON 3 0ON CAD CAD C 0 1 Y N N 6.159 -1.403 16.776 -4.100 1.065 -0.400 CAD 0ON 4 0ON CAH CAH C 0 1 Y N N 5.804 -0.705 17.920 -2.743 1.321 -0.417 CAH 0ON 5 0ON CAN CAN C 0 1 Y N N 4.466 -0.688 18.305 -1.851 0.364 0.050 CAN 0ON 6 0ON NAL NAL N 0 1 N N N 4.137 0.002 19.398 -0.477 0.623 0.040 NAL 0ON 7 0ON CAM CAM C 0 1 N N N 3.589 -0.555 20.485 0.396 -0.382 -0.167 CAM 0ON 8 0ON OAA OAA O 0 1 N N N 3.294 -1.752 20.582 -0.011 -1.495 -0.440 OAA 0ON 9 0ON CAO CAO C 0 1 Y N N 3.355 0.442 21.651 1.849 -0.133 -0.063 CAO 0ON 10 0ON CAI CAI C 0 1 Y N N 3.535 0.026 22.976 2.767 -1.169 -0.275 CAI 0ON 11 0ON CAE CAE C 0 1 Y N N 3.326 0.953 23.996 4.116 -0.882 -0.166 CAE 0ON 12 0ON CAF CAF C 0 1 Y N N 2.950 2.259 23.646 4.512 0.406 0.147 CAF 0ON 13 0ON NAK NAK N 0 1 Y N N 2.797 2.631 22.374 3.625 1.362 0.342 NAK 0ON 14 0ON CAJ CAJ C 0 1 Y N N 2.991 1.772 21.382 2.330 1.141 0.244 CAJ 0ON 15 0ON H1 H1 H 0 1 N N N 2.463 -1.340 17.858 -1.637 -1.593 0.899 H1 0ON 16 0ON H2 H2 H 0 1 N N N 3.130 -2.610 15.846 -4.057 -2.040 0.921 H2 0ON 17 0ON H3 H3 H 0 1 N N N 5.499 -2.628 15.149 -5.633 -0.341 0.093 H3 0ON 18 0ON H4 H4 H 0 1 N N N 7.191 -1.417 16.458 -4.794 1.809 -0.762 H4 0ON 19 0ON H5 H5 H 0 1 N N N 6.551 -0.185 18.501 -2.376 2.265 -0.792 H5 0ON 20 0ON H6 H6 H 0 1 N N N 4.309 0.987 19.406 -0.152 1.526 0.181 H6 0ON 21 0ON H7 H7 H 0 1 N N N 3.829 -0.988 23.202 2.430 -2.166 -0.518 H7 0ON 22 0ON H8 H8 H 0 1 N N N 3.451 0.673 25.032 4.853 -1.656 -0.323 H8 0ON 23 0ON H9 H9 H 0 1 N N N 2.780 2.983 24.429 5.564 0.632 0.232 H9 0ON 24 0ON H10 H10 H 0 1 N N N 2.868 2.098 20.360 1.635 1.951 0.406 H10 0ON 25 # # 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 0ON CAB CAC DOUB Y N 1 0ON CAB CAD SING Y N 2 0ON CAC CAG SING Y N 3 0ON CAD CAH DOUB Y N 4 0ON CAG CAN DOUB Y N 5 0ON CAH CAN SING Y N 6 0ON CAN NAL SING N N 7 0ON NAL CAM SING N N 8 0ON CAM OAA DOUB N N 9 0ON CAM CAO SING N N 10 0ON CAJ CAO DOUB Y N 11 0ON CAJ NAK SING Y N 12 0ON CAO CAI SING Y N 13 0ON NAK CAF DOUB Y N 14 0ON CAI CAE DOUB Y N 15 0ON CAF CAE SING Y N 16 0ON CAG H1 SING N N 17 0ON CAC H2 SING N N 18 0ON CAB H3 SING N N 19 0ON CAD H4 SING N N 20 0ON CAH H5 SING N N 21 0ON NAL H6 SING N N 22 0ON CAI H7 SING N N 23 0ON CAE H8 SING N N 24 0ON CAF H9 SING N N 25 0ON CAJ H10 SING N N 26 # # 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 0ON SMILES ACDLabs 12.01 "O=C(Nc1ccccc1)c2cccnc2" 0ON InChI InChI 1.03 "InChI=1S/C12H10N2O/c15-12(10-5-4-8-13-9-10)14-11-6-2-1-3-7-11/h1-9H,(H,14,15)" 0ON InChIKey InChI 1.03 NYQXIOZBHWFCBU-UHFFFAOYSA-N 0ON SMILES_CANONICAL CACTVS 3.370 "O=C(Nc1ccccc1)c2cccnc2" 0ON SMILES CACTVS 3.370 "O=C(Nc1ccccc1)c2cccnc2" 0ON SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)NC(=O)c2cccnc2" 0ON SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)NC(=O)c2cccnc2" # # 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 0ON "SYSTEMATIC NAME" ACDLabs 12.01 N-phenylpyridine-3-carboxamide 0ON "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 N-phenylpyridine-3-carboxamide # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 0ON "Create component" 2012-04-03 RCSB 0ON "Initial release" 2012-11-30 RCSB 0ON "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 0ON _pdbx_chem_comp_synonyms.name N-phenylnicotinamide _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##