data_G14 # _chem_comp.id G14 _chem_comp.name "2-phenyl-1H-imidazole-4-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H8 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-03-27 _chem_comp.pdbx_modified_date 2011-06-04 _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 188.183 _chem_comp.one_letter_code ? _chem_comp.three_letter_code G14 _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 3GRJ _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 G14 O14 O14 O 0 1 N N N 20.002 8.309 27.798 3.471 1.732 0.002 O14 G14 1 G14 C12 C12 C 0 1 N N N 19.135 7.527 28.313 3.335 0.391 0.000 C12 G14 2 G14 O13 O13 O 0 1 N N N 18.132 7.126 27.658 4.321 -0.320 0.000 O13 G14 3 G14 C10 C10 C 0 1 Y N N 19.283 6.978 29.689 1.992 -0.213 -0.001 C10 G14 4 G14 C9 C9 C 0 1 Y N N 18.476 5.991 30.271 1.711 -1.550 -0.003 C9 G14 5 G14 N8 N8 N 0 1 Y N N 18.948 5.712 31.530 0.363 -1.671 -0.003 N8 G14 6 G14 C7 C7 C 0 1 Y N N 20.008 6.524 31.701 -0.164 -0.410 -0.002 C7 G14 7 G14 N11 N11 N 0 1 Y N N 20.247 7.298 30.592 0.820 0.456 0.004 N11 G14 8 G14 C6 C6 C 0 1 Y N N 20.716 6.413 33.006 -1.605 -0.078 -0.001 C6 G14 9 G14 C1 C1 C 0 1 Y N N 20.697 7.479 33.895 -2.559 -1.096 0.003 C1 G14 10 G14 C2 C2 C 0 1 Y N N 21.362 7.421 35.129 -3.902 -0.780 0.004 C2 G14 11 G14 C3 C3 C 0 1 Y N N 22.090 6.265 35.431 -4.304 0.544 -0.000 C3 G14 12 G14 C4 C4 C 0 1 Y N N 22.132 5.180 34.525 -3.363 1.559 -0.005 C4 G14 13 G14 C5 C5 C 0 1 Y N N 21.442 5.269 33.306 -2.017 1.255 -0.000 C5 G14 14 G14 HO14 HO14 H 0 0 N N N 19.757 8.508 26.902 4.373 2.082 0.002 HO14 G14 15 G14 H9 H9 H 0 1 N N N 17.621 5.525 29.804 2.429 -2.357 -0.004 H9 G14 16 G14 H1 H1 H 0 1 N N N 20.157 8.376 33.630 -2.247 -2.130 0.006 H1 G14 17 G14 H2 H2 H 0 1 N N N 21.313 8.245 35.826 -4.641 -1.567 0.007 H2 G14 18 G14 H3 H3 H 0 1 N N N 22.626 6.201 36.366 -5.356 0.786 0.000 H3 G14 19 G14 H4 H4 H 0 1 N N N 22.691 4.289 34.769 -3.683 2.590 -0.009 H4 G14 20 G14 H5 H5 H 0 1 N N N 21.476 4.449 32.603 -1.284 2.048 0.001 H5 G14 21 G14 HN8 HN8 H 0 1 N N N 18.582 5.047 32.181 -0.137 -2.502 -0.004 HN8 G14 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 G14 O14 C12 SING N N 1 G14 O14 HO14 SING N N 2 G14 O13 C12 DOUB N N 3 G14 C12 C10 SING N N 4 G14 C10 C9 DOUB Y N 5 G14 C10 N11 SING Y N 6 G14 C9 N8 SING Y N 7 G14 C9 H9 SING N N 8 G14 N8 C7 SING Y N 9 G14 N11 C7 DOUB Y N 10 G14 C7 C6 SING Y N 11 G14 C6 C5 DOUB Y N 12 G14 C6 C1 SING Y N 13 G14 C1 C2 DOUB Y N 14 G14 C1 H1 SING N N 15 G14 C2 C3 SING Y N 16 G14 C2 H2 SING N N 17 G14 C4 C3 DOUB Y N 18 G14 C3 H3 SING N N 19 G14 C5 C4 SING Y N 20 G14 C4 H4 SING N N 21 G14 C5 H5 SING N N 22 G14 N8 HN8 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 G14 SMILES ACDLabs 10.04 "O=C(O)c2nc(c1ccccc1)nc2" G14 SMILES_CANONICAL CACTVS 3.341 "OC(=O)c1c[nH]c(n1)c2ccccc2" G14 SMILES CACTVS 3.341 "OC(=O)c1c[nH]c(n1)c2ccccc2" G14 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)c2[nH]cc(n2)C(=O)O" G14 SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)c2[nH]cc(n2)C(=O)O" G14 InChI InChI 1.03 "InChI=1S/C10H8N2O2/c13-10(14)8-6-11-9(12-8)7-4-2-1-3-5-7/h1-6H,(H,11,12)(H,13,14)" G14 InChIKey InChI 1.03 XCAXKZJNJCKTQH-UHFFFAOYSA-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 G14 "SYSTEMATIC NAME" ACDLabs 10.04 "2-phenyl-1H-imidazole-4-carboxylic acid" G14 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-phenyl-1H-imidazole-4-carboxylic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site G14 "Create component" 2009-03-27 RCSB G14 "Modify aromatic_flag" 2011-06-04 RCSB G14 "Modify descriptor" 2011-06-04 RCSB #