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 
# 
