data_ZVH
# 
_chem_comp.id                                    ZVH 
_chem_comp.name                                  "(1S,2R)-2-(thiophen-3-yl)cyclopentane-1-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H12 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-07-05 
_chem_comp.pdbx_modified_date                    2023-07-21 
_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                        196.266 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ZVH 
_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        7GA1 
_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 
ZVH C4  C1  C 0 1 Y N N -13.863 6.559 -28.595 -0.530 -0.636 -0.434 C4  ZVH 1  
ZVH C5  C2  C 0 1 Y N N -12.799 6.845 -29.408 -0.921 -0.490 0.833  C5  ZVH 2  
ZVH C6  C3  C 0 1 Y N N -13.056 8.514 -27.655 -2.770 -0.406 -0.860 C6  ZVH 3  
ZVH C7  C4  C 0 1 Y N N -14.057 7.595 -27.626 -1.550 -0.590 -1.368 C7  ZVH 4  
ZVH C8  C5  C 0 1 N N N -16.205 5.493 -28.832 1.562  -1.903 0.081  C8  ZVH 5  
ZVH C10 C6  C 0 1 N N N -15.878 3.442 -27.692 2.800  0.145  0.444  C10 ZVH 6  
ZVH O1  O1  O 0 1 N N N -12.829 3.959 -26.143 0.703  1.718  1.143  O1  ZVH 7  
ZVH C1  C7  C 0 1 N N N -13.879 4.473 -26.447 0.785  1.539  -0.049 C1  ZVH 8  
ZVH C2  C8  C 0 1 N N S -14.483 4.101 -27.798 1.701  0.471  -0.589 C2  ZVH 9  
ZVH C3  C9  C 0 1 N N R -14.686 5.314 -28.765 0.914  -0.831 -0.820 C3  ZVH 10 
ZVH S1  S1  S 0 1 Y N N -11.979 8.245 -28.918 -2.666 -0.280 0.891  S1  ZVH 11 
ZVH C9  C10 C 0 1 N N N -16.694 4.049 -28.830 3.003  -1.385 0.312  C9  ZVH 12 
ZVH O2  O2  O 0 1 N N N -14.478 5.259 -25.729 0.061  2.292  -0.892 O2  ZVH 13 
ZVH H1  H1  H 0 1 N N N -12.515 6.248 -30.262 -0.266 -0.500 1.691  H1  ZVH 14 
ZVH H2  H2  H 0 1 N N N -12.963 9.325 -26.947 -3.681 -0.344 -1.436 H2  ZVH 15 
ZVH H3  H3  H 0 1 N N N -14.899 7.641 -26.952 -1.372 -0.695 -2.428 H3  ZVH 16 
ZVH H4  H4  H 0 1 N N N -16.506 6.016 -29.752 1.028  -1.978 1.028  H4  ZVH 17 
ZVH H5  H5  H 0 1 N N N -16.582 6.044 -27.958 1.579  -2.867 -0.426 H5  ZVH 18 
ZVH H6  H6  H 0 1 N N N -16.340 3.671 -26.721 3.721  0.675  0.201  H6  ZVH 19 
ZVH H7  H7  H 0 1 N N N -15.800 2.351 -27.812 2.466  0.402  1.449  H7  ZVH 20 
ZVH H8  H8  H 0 1 N N N -13.807 3.387 -28.292 2.154  0.805  -1.523 H8  ZVH 21 
ZVH H9  H9  H 0 1 N N N -14.408 4.923 -29.755 0.984  -1.130 -1.865 H9  ZVH 22 
ZVH H10 H10 H 0 1 N N N -17.773 3.992 -28.623 3.421  -1.799 1.229  H10 ZVH 23 
ZVH H11 H11 H 0 1 N N N -16.477 3.552 -29.787 3.638  -1.617 -0.543 H11 ZVH 24 
ZVH H12 H12 H 0 1 N N N -13.991 5.388 -24.924 -0.512 2.964  -0.499 H12 ZVH 25 
# 
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 
ZVH C5  S1  SING Y N 1  
ZVH C5  C4  DOUB Y N 2  
ZVH S1  C6  SING Y N 3  
ZVH C8  C9  SING N N 4  
ZVH C8  C3  SING N N 5  
ZVH C9  C10 SING N N 6  
ZVH C3  C4  SING N N 7  
ZVH C3  C2  SING N N 8  
ZVH C4  C7  SING Y N 9  
ZVH C2  C10 SING N N 10 
ZVH C2  C1  SING N N 11 
ZVH C6  C7  DOUB Y N 12 
ZVH C1  O1  DOUB N N 13 
ZVH C1  O2  SING N N 14 
ZVH C5  H1  SING N N 15 
ZVH C6  H2  SING N N 16 
ZVH C7  H3  SING N N 17 
ZVH C8  H4  SING N N 18 
ZVH C8  H5  SING N N 19 
ZVH C10 H6  SING N N 20 
ZVH C10 H7  SING N N 21 
ZVH C2  H8  SING N N 22 
ZVH C3  H9  SING N N 23 
ZVH C9  H10 SING N N 24 
ZVH C9  H11 SING N N 25 
ZVH O2  H12 SING N N 26 
# 
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 
ZVH SMILES           ACDLabs              12.01 "O=C(O)C1CCCC1c1ccsc1"                                                                         
ZVH InChI            InChI                1.06  "InChI=1S/C10H12O2S/c11-10(12)9-3-1-2-8(9)7-4-5-13-6-7/h4-6,8-9H,1-3H2,(H,11,12)/t8-,9-/m0/s1" 
ZVH InChIKey         InChI                1.06  GTNCFHPRVUWUBC-IUCAKERBSA-N                                                                    
ZVH SMILES_CANONICAL CACTVS               3.385 "OC(=O)[C@H]1CCC[C@H]1c2cscc2"                                                                 
ZVH SMILES           CACTVS               3.385 "OC(=O)[CH]1CCC[CH]1c2cscc2"                                                                   
ZVH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cscc1[C@@H]2CCC[C@@H]2C(=O)O"                                                               
ZVH SMILES           "OpenEye OEToolkits" 2.0.7 "c1cscc1C2CCCC2C(=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 
ZVH "SYSTEMATIC NAME" ACDLabs              12.01 "(1S,2R)-2-(thiophen-3-yl)cyclopentane-1-carboxylic acid"     
ZVH "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(1~{S},2~{R})-2-thiophen-3-ylcyclopentane-1-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 
ZVH "Create component" 2023-07-05 RCSB 
ZVH "Initial release"  2023-07-26 RCSB 
# 
