data_X6P # _chem_comp.id X6P _chem_comp.name "3-(1-methylpyrrol-2-yl)benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H11 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-07-27 _chem_comp.pdbx_modified_date 2018-01-05 _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 201.221 _chem_comp.one_letter_code ? _chem_comp.three_letter_code X6P _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 5QAY _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 X6P N N1 N 0 1 Y N N 14.284 -90.805 150.866 2.344 0.993 -0.174 N X6P 1 X6P C C1 C 0 1 N N N 15.207 -91.282 149.836 1.528 2.151 -0.546 C X6P 2 X6P O O1 O 0 1 N N N 11.311 -96.869 149.829 -2.725 1.978 0.283 O X6P 3 X6P C1 C2 C 0 1 Y N N 12.945 -91.168 151.040 1.875 -0.274 0.060 C1 X6P 4 X6P C10 C3 C 0 1 Y N N 13.534 -89.682 152.635 4.088 -0.254 0.328 C10 X6P 5 X6P C11 C4 C 0 1 Y N N 14.623 -89.906 151.846 3.697 0.994 -0.007 C11 X6P 6 X6P C2 C5 C 0 1 Y N N 12.242 -92.187 150.241 0.463 -0.707 -0.015 C2 X6P 7 X6P C3 C6 C 0 1 Y N N 11.564 -91.894 149.062 0.154 -2.058 -0.187 C3 X6P 8 X6P C4 C7 C 0 1 Y N N 10.928 -92.901 148.355 -1.164 -2.466 -0.252 C4 X6P 9 X6P C5 C8 C 0 1 Y N N 10.955 -94.203 148.825 -2.185 -1.542 -0.148 C5 X6P 10 X6P C6 C9 C 0 1 Y N N 11.618 -94.507 150.009 -1.890 -0.187 0.023 C6 X6P 11 X6P C7 C10 C 0 1 N N N 11.584 -95.895 150.589 -2.983 0.800 0.133 C7 X6P 12 X6P C8 C11 C 0 1 Y N N 12.269 -93.496 150.707 -0.562 0.230 0.090 C8 X6P 13 X6P C9 C12 C 0 1 Y N N 12.476 -90.472 152.133 2.940 -1.063 0.373 C9 X6P 14 X6P O1 O2 O 0 1 N N N 11.838 -95.983 151.805 -4.266 0.395 0.068 O1 X6P 15 X6P H H1 H 0 1 N N N 16.189 -90.805 149.973 1.114 2.609 0.352 H X6P 16 X6P H1 H2 H 0 1 N N N 15.316 -92.374 149.918 2.147 2.878 -1.072 H1 X6P 17 X6P H2 H3 H 0 1 N N N 14.811 -91.027 148.842 0.714 1.829 -1.197 H2 X6P 18 X6P H8 H4 H 0 1 N N N 13.489 -89.021 153.488 5.100 -0.573 0.527 H8 X6P 19 X6P H9 H5 H 0 1 N N N 15.594 -89.450 151.972 4.346 1.849 -0.124 H9 X6P 20 X6P H3 H6 H 0 1 N N N 11.534 -90.878 148.697 0.947 -2.786 -0.269 H3 X6P 21 X6P H4 H7 H 0 1 N N N 10.410 -92.670 147.436 -1.398 -3.512 -0.386 H4 X6P 22 X6P H5 H8 H 0 1 N N N 10.459 -94.986 148.270 -3.213 -1.867 -0.201 H5 X6P 23 X6P H6 H9 H 0 1 N N N 12.800 -93.730 151.618 -0.328 1.276 0.228 H6 X6P 24 X6P H7 H10 H 0 1 N N N 11.475 -90.522 152.535 2.908 -2.116 0.611 H7 X6P 25 X6P H10 H11 H 0 1 N N N 11.795 -96.893 152.073 -4.947 1.078 0.145 H10 X6P 26 # 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 X6P C4 C5 DOUB Y N 1 X6P C4 C3 SING Y N 2 X6P C5 C6 SING Y N 3 X6P C3 C2 DOUB Y N 4 X6P O C7 DOUB N N 5 X6P C N SING N N 6 X6P C6 C7 SING N N 7 X6P C6 C8 DOUB Y N 8 X6P C2 C8 SING Y N 9 X6P C2 C1 SING N N 10 X6P C7 O1 SING N N 11 X6P N C1 SING Y N 12 X6P N C11 SING Y N 13 X6P C1 C9 DOUB Y N 14 X6P C11 C10 DOUB Y N 15 X6P C9 C10 SING Y N 16 X6P C H SING N N 17 X6P C H1 SING N N 18 X6P C H2 SING N N 19 X6P C10 H8 SING N N 20 X6P C11 H9 SING N N 21 X6P C3 H3 SING N N 22 X6P C4 H4 SING N N 23 X6P C5 H5 SING N N 24 X6P C8 H6 SING N N 25 X6P C9 H7 SING N N 26 X6P O1 H10 SING N N 27 # 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 X6P InChI InChI 1.03 "InChI=1S/C12H11NO2/c1-13-7-3-6-11(13)9-4-2-5-10(8-9)12(14)15/h2-8H,1H3,(H,14,15)" X6P InChIKey InChI 1.03 UIRGFNLTEWMULM-UHFFFAOYSA-N X6P SMILES_CANONICAL CACTVS 3.385 "Cn1cccc1c2cccc(c2)C(O)=O" X6P SMILES CACTVS 3.385 "Cn1cccc1c2cccc(c2)C(O)=O" X6P SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cn1cccc1c2cccc(c2)C(=O)O" X6P SMILES "OpenEye OEToolkits" 2.0.6 "Cn1cccc1c2cccc(c2)C(=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 X6P "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-(1-methylpyrrol-2-yl)benzoic 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 X6P "Create component" 2017-07-27 RCSB X6P "Initial release" 2018-01-10 RCSB #