data_87L # _chem_comp.id 87L _chem_comp.name "(2S)-2-phenyl-2-pyrrol-1-yl-ethanoic 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 2017-05-01 _chem_comp.pdbx_modified_date 2018-01-19 _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 87L _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 5XJD _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 87L CAH C1 C 0 1 Y N N -66.258 -33.293 -29.366 -1.347 -0.249 0.959 CAH 87L 1 87L CAD C2 C 0 1 Y N N -65.389 -33.434 -28.289 -2.601 -0.737 1.276 CAD 87L 2 87L CAC C3 C 0 1 Y N N -64.361 -34.367 -28.343 -3.536 -0.941 0.278 CAC 87L 3 87L CAE C4 C 0 1 Y N N -64.201 -35.161 -29.473 -3.217 -0.656 -1.037 CAE 87L 4 87L CAI C5 C 0 1 Y N N -65.069 -35.020 -30.550 -1.964 -0.168 -1.354 CAI 87L 5 87L CAM C6 C 0 1 Y N N -66.097 -34.087 -30.496 -1.031 0.041 -0.355 CAM 87L 6 87L CA C7 C 0 1 N N S -66.966 -33.946 -31.572 0.336 0.574 -0.701 CA 87L 7 87L C C8 C 0 1 N N N -68.240 -33.235 -31.112 0.562 1.881 0.014 C 87L 8 87L OXT O1 O 0 1 N N N -69.255 -33.944 -30.941 -0.299 2.334 0.731 OXT 87L 9 87L O O2 O 0 1 N N N -68.170 -31.999 -30.940 1.719 2.542 -0.145 O 87L 10 87L N N1 N 0 1 Y N N -66.311 -33.150 -32.634 1.356 -0.392 -0.285 N 87L 11 87L CAJ C9 C 0 1 Y N N -65.471 -32.137 -32.444 2.254 -1.004 -1.109 CAJ 87L 12 87L CAF C10 C 0 1 Y N N -65.101 -31.683 -33.638 3.024 -1.821 -0.361 CAF 87L 13 87L CAG C11 C 0 1 Y N N -65.712 -32.416 -34.565 2.585 -1.709 0.973 CAG 87L 14 87L CAK C12 C 0 1 Y N N -66.461 -33.323 -33.944 1.568 -0.824 0.991 CAK 87L 15 87L H1 H1 H 0 1 N N N -67.057 -32.568 -29.325 -0.617 -0.090 1.738 H1 87L 16 87L H2 H2 H 0 1 N N N -65.513 -32.818 -27.411 -2.850 -0.960 2.303 H2 87L 17 87L H3 H3 H 0 1 N N N -63.686 -34.476 -27.507 -4.516 -1.323 0.526 H3 87L 18 87L H4 H4 H 0 1 N N N -63.403 -35.887 -29.514 -3.948 -0.816 -1.816 H4 87L 19 87L H5 H5 H 0 1 N N N -64.944 -35.636 -31.428 -1.716 0.059 -2.380 H5 87L 20 87L H6 H6 H 0 1 N N N -67.242 -34.931 -31.976 0.403 0.732 -1.777 H6 87L 21 87L H7 H7 H 0 1 N N N -69.015 -31.670 -30.655 1.817 3.377 0.334 H7 87L 22 87L H8 H8 H 0 1 N N N -65.147 -31.751 -31.489 2.334 -0.860 -2.176 H8 87L 23 87L H9 H9 H 0 1 N N N -64.423 -30.863 -33.823 3.829 -2.445 -0.719 H9 87L 24 87L H10 H10 H 0 1 N N N -65.617 -32.296 -35.634 2.994 -2.230 1.826 H10 87L 25 87L H11 H11 H 0 1 N N N -67.081 -34.068 -34.420 1.012 -0.516 1.864 H11 87L 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 87L CAG CAK DOUB Y N 1 87L CAG CAF SING Y N 2 87L CAK N SING Y N 3 87L CAF CAJ DOUB Y N 4 87L N CAJ SING Y N 5 87L N CA SING N N 6 87L CA C SING N N 7 87L CA CAM SING N N 8 87L C OXT DOUB N N 9 87L C O SING N N 10 87L CAI CAM DOUB Y N 11 87L CAI CAE SING Y N 12 87L CAM CAH SING Y N 13 87L CAE CAC DOUB Y N 14 87L CAH CAD DOUB Y N 15 87L CAC CAD SING Y N 16 87L CAH H1 SING N N 17 87L CAD H2 SING N N 18 87L CAC H3 SING N N 19 87L CAE H4 SING N N 20 87L CAI H5 SING N N 21 87L CA H6 SING N N 22 87L O H7 SING N N 23 87L CAJ H8 SING N N 24 87L CAF H9 SING N N 25 87L CAG H10 SING N N 26 87L CAK H11 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 87L InChI InChI 1.03 "InChI=1S/C12H11NO2/c14-12(15)11(13-8-4-5-9-13)10-6-2-1-3-7-10/h1-9,11H,(H,14,15)/t11-/m0/s1" 87L InChIKey InChI 1.03 FNRJAIIHCKGTCV-NSHDSACASA-N 87L SMILES_CANONICAL CACTVS 3.385 "OC(=O)[C@@H](n1cccc1)c2ccccc2" 87L SMILES CACTVS 3.385 "OC(=O)[CH](n1cccc1)c2ccccc2" 87L SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)[C@@H](C(=O)O)n2cccc2" 87L SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)C(C(=O)O)n2cccc2" # 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 87L "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-2-phenyl-2-pyrrol-1-yl-ethanoic 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 87L "Create component" 2017-05-01 RCSB 87L "Modify name" 2017-05-24 PDBJ 87L "Initial release" 2018-01-24 RCSB #