data_OO1 # _chem_comp.id OO1 _chem_comp.name "(4-methylphenyl)carbamic acid" _chem_comp.type peptide-like _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H9 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-07-01 _chem_comp.pdbx_modified_date 2023-11-03 _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 151.163 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OO1 _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 6PKA _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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 OO1 C48 C1 C 0 1 N N N Y N Y -18.526 67.938 -40.393 -2.454 -0.113 0.071 C48 OO1 1 OO1 O49 O1 O 0 1 N N N Y N Y -19.466 68.629 -40.744 -2.116 -1.217 0.451 O49 OO1 2 OO1 N50 N1 N 0 1 N N N N N N -17.716 67.230 -41.311 -1.523 0.777 -0.326 N50 OO1 3 OO1 C51 C2 C 0 1 Y N N N N N -17.841 67.316 -42.748 -0.163 0.470 -0.204 C51 OO1 4 OO1 C52 C3 C 0 1 Y N N N N N -17.863 66.161 -43.506 0.275 -0.835 -0.393 C52 OO1 5 OO1 C53 C4 C 0 1 Y N N N N N -17.909 66.275 -44.890 1.617 -1.135 -0.272 C53 OO1 6 OO1 C54 C5 C 0 1 Y N N N N N -17.899 67.524 -45.498 2.525 -0.139 0.037 C54 OO1 7 OO1 C55 C6 C 0 1 N N N N N N -17.950 67.611 -47.007 3.989 -0.470 0.169 C55 OO1 8 OO1 C56 C7 C 0 1 Y N N N N N -17.858 68.679 -44.741 2.092 1.161 0.226 C56 OO1 9 OO1 C57 C8 C 0 1 Y N N N N N -17.805 68.579 -43.340 0.751 1.469 0.101 C57 OO1 10 OO1 H2 H2 H 0 1 N N N N N N -17.008 66.629 -40.940 -1.796 1.632 -0.696 H2 OO1 11 OO1 H3 H3 H 0 1 N N N N N N -17.845 65.190 -43.033 -0.434 -1.613 -0.634 H3 OO1 12 OO1 H4 H4 H 0 1 N N N N N N -17.953 65.384 -45.499 1.958 -2.149 -0.418 H4 OO1 13 OO1 H5 H5 H 0 1 N N N N N N -18.998 67.652 -47.337 4.475 -0.360 -0.801 H5 OO1 14 OO1 H6 H6 H 0 1 N N N N N N -17.425 68.519 -47.340 4.452 0.208 0.886 H6 OO1 15 OO1 H7 H7 H 0 1 N N N N N N -17.463 66.726 -47.442 4.099 -1.497 0.516 H7 OO1 16 OO1 H8 H8 H 0 1 N N N N N N -17.867 69.647 -45.220 2.803 1.937 0.467 H8 OO1 17 OO1 H9 H9 H 0 1 N N N N N N -17.737 69.468 -42.730 0.414 2.484 0.248 H9 OO1 18 OO1 O1 O2 O 0 1 N Y N Y N Y -18.145 67.714 -39.032 -3.759 0.218 0.040 O1 OO1 19 OO1 H1 H1 H 0 1 N Y N Y N Y -18.736 68.185 -38.456 -4.389 -0.455 0.330 H1 OO1 20 # 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 OO1 C55 C54 SING N N 1 OO1 C54 C53 DOUB Y N 2 OO1 C54 C56 SING Y N 3 OO1 C53 C52 SING Y N 4 OO1 C56 C57 DOUB Y N 5 OO1 C52 C51 DOUB Y N 6 OO1 C57 C51 SING Y N 7 OO1 C51 N50 SING N N 8 OO1 N50 C48 SING N N 9 OO1 O49 C48 DOUB N N 10 OO1 N50 H2 SING N N 11 OO1 C52 H3 SING N N 12 OO1 C53 H4 SING N N 13 OO1 C55 H5 SING N N 14 OO1 C55 H6 SING N N 15 OO1 C55 H7 SING N N 16 OO1 C56 H8 SING N N 17 OO1 C57 H9 SING N N 18 OO1 C48 O1 SING N N 19 OO1 O1 H1 SING N N 20 # 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 OO1 SMILES ACDLabs 12.01 "C(O)(=O)Nc1ccc(cc1)C" OO1 InChI InChI 1.03 "InChI=1S/C8H9NO2/c1-6-2-4-7(5-3-6)9-8(10)11/h2-5,9H,1H3,(H,10,11)" OO1 InChIKey InChI 1.03 RHNSSYGTJAAVCR-UHFFFAOYSA-N OO1 SMILES_CANONICAL CACTVS 3.385 "Cc1ccc(NC(O)=O)cc1" OO1 SMILES CACTVS 3.385 "Cc1ccc(NC(O)=O)cc1" OO1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1)NC(=O)O" OO1 SMILES "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1)NC(=O)O" # 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 OO1 "SYSTEMATIC NAME" ACDLabs 12.01 "(4-methylphenyl)carbamic acid" OO1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(4-methylphenyl)carbamic 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 OO1 "Create component" 2019-07-01 RCSB OO1 "Initial release" 2019-11-06 RCSB OO1 "Modify backbone" 2023-11-03 PDBE #