data_EH1
# 
_chem_comp.id                                    EH1 
_chem_comp.name                                  "4-cyclohexylbenzoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H16 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-01-10 
_chem_comp.pdbx_modified_date                    2019-01-11 
_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                        204.265 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     EH1 
_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        6C2D 
_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 
EH1 C10 C1  C 0 1 N N N 4.366 0.532  19.572 -1.873 0.528  0.000  C10 EH1 1  
EH1 C13 C2  C 0 1 N N N 2.824 -1.898 20.222 -4.571 -0.614 0.001  C13 EH1 2  
EH1 C15 C3  C 0 1 N N N 4.223 -0.616 18.609 -2.462 -0.130 1.249  C15 EH1 3  
EH1 O01 O1  O 0 1 N N N 3.653 6.214  16.508 4.566  0.849  0.001  O01 EH1 4  
EH1 C02 C4  C 0 1 N N N 4.634 5.838  17.216 3.843  -0.127 0.001  C02 EH1 5  
EH1 O03 O2  O 0 1 N N N 5.582 6.618  17.520 4.379  -1.362 0.001  O03 EH1 6  
EH1 C04 C5  C 0 1 Y N N 4.582 4.445  17.795 2.375  0.041  0.000  C04 EH1 7  
EH1 C05 C6  C 0 1 Y N N 5.471 4.087  18.805 1.816  1.321  -0.000 C05 EH1 8  
EH1 C06 C7  C 0 1 Y N N 5.389 2.813  19.367 0.445  1.471  -0.000 C06 EH1 9  
EH1 C07 C8  C 0 1 Y N N 4.431 1.902  18.927 -0.376 0.357  -0.000 C07 EH1 10 
EH1 C08 C9  C 0 1 Y N N 3.547 2.249  17.919 0.171  -0.914 0.000  C08 EH1 11 
EH1 C09 C10 C 0 1 Y N N 3.617 3.523  17.341 1.541  -1.078 -0.005 C09 EH1 12 
EH1 C11 C11 C 0 1 N N N 3.130 0.609  20.479 -2.462 -0.130 -1.249 C11 EH1 13 
EH1 C12 C12 C 0 1 N N N 2.813 -0.707 21.155 -3.982 0.044  -1.249 C12 EH1 14 
EH1 C14 C13 C 0 1 N N N 4.057 -1.921 19.350 -3.982 0.044  1.250  C14 EH1 15 
EH1 H1  H1  H 0 1 N N N 5.260 0.380  20.194 -2.117 1.591  -0.000 H1  EH1 16 
EH1 H2  H2  H 0 1 N N N 1.934 -1.853 19.577 -5.654 -0.490 0.001  H2  EH1 17 
EH1 H3  H3  H 0 1 N N N 2.796 -2.820 20.822 -4.327 -1.677 0.001  H3  EH1 18 
EH1 H4  H4  H 0 1 N N N 5.122 -0.672 17.978 -2.218 -1.192 1.250  H4  EH1 19 
EH1 H5  H5  H 0 1 N N N 3.340 -0.447 17.975 -2.042 0.339  2.139  H5  EH1 20 
EH1 H6  H6  H 0 1 N N N 5.422 7.474  17.140 5.344  -1.422 0.002  H6  EH1 21 
EH1 H7  H7  H 0 1 N N N 6.216 4.788  19.150 2.455  2.191  0.000  H7  EH1 22 
EH1 H8  H8  H 0 1 N N N 6.075 2.530  20.151 0.011  2.460  -0.001 H8  EH1 23 
EH1 H9  H9  H 0 1 N N N 2.806 1.540  17.580 -0.475 -1.779 0.001  H9  EH1 24 
EH1 H10 H10 H 0 1 N N N 2.934 3.798  16.551 1.967  -2.071 -0.009 H10 EH1 25 
EH1 H11 H11 H 0 1 N N N 3.311 1.368  21.255 -2.043 0.339  -2.139 H11 EH1 26 
EH1 H12 H12 H 0 1 N N N 2.265 0.907  19.869 -2.218 -1.193 -1.249 H12 EH1 27 
EH1 H13 H13 H 0 1 N N N 1.813 -0.631 21.607 -4.402 -0.425 -2.139 H13 EH1 28 
EH1 H14 H14 H 0 1 N N N 3.560 -0.879 21.944 -4.226 1.106  -1.249 H14 EH1 29 
EH1 H15 H15 H 0 1 N N N 3.966 -2.739 18.621 -4.226 1.107  1.250  H15 EH1 30 
EH1 H16 H16 H 0 1 N N N 4.941 -2.090 19.982 -4.401 -0.425 2.140  H16 EH1 31 
# 
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 
EH1 O01 C02 DOUB N N 1  
EH1 C02 O03 SING N N 2  
EH1 C02 C04 SING N N 3  
EH1 C09 C04 DOUB Y N 4  
EH1 C09 C08 SING Y N 5  
EH1 C04 C05 SING Y N 6  
EH1 C08 C07 DOUB Y N 7  
EH1 C15 C14 SING N N 8  
EH1 C15 C10 SING N N 9  
EH1 C05 C06 DOUB Y N 10 
EH1 C07 C06 SING Y N 11 
EH1 C07 C10 SING N N 12 
EH1 C14 C13 SING N N 13 
EH1 C10 C11 SING N N 14 
EH1 C13 C12 SING N N 15 
EH1 C11 C12 SING N N 16 
EH1 C10 H1  SING N N 17 
EH1 C13 H2  SING N N 18 
EH1 C13 H3  SING N N 19 
EH1 C15 H4  SING N N 20 
EH1 C15 H5  SING N N 21 
EH1 O03 H6  SING N N 22 
EH1 C05 H7  SING N N 23 
EH1 C06 H8  SING N N 24 
EH1 C08 H9  SING N N 25 
EH1 C09 H10 SING N N 26 
EH1 C11 H11 SING N N 27 
EH1 C11 H12 SING N N 28 
EH1 C12 H13 SING N N 29 
EH1 C12 H14 SING N N 30 
EH1 C14 H15 SING N N 31 
EH1 C14 H16 SING N N 32 
# 
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 
EH1 SMILES           ACDLabs              12.01 "C1(CCCCC1)c2ccc(C(=O)O)cc2"                                                          
EH1 InChI            InChI                1.03  "InChI=1S/C13H16O2/c14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h6-10H,1-5H2,(H,14,15)" 
EH1 InChIKey         InChI                1.03  QCIWHVKGVVQHIY-UHFFFAOYSA-N                                                           
EH1 SMILES_CANONICAL CACTVS               3.385 "OC(=O)c1ccc(cc1)C2CCCCC2"                                                            
EH1 SMILES           CACTVS               3.385 "OC(=O)c1ccc(cc1)C2CCCCC2"                                                            
EH1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1C2CCCCC2)C(=O)O"                                                            
EH1 SMILES           "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1C2CCCCC2)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 
EH1 "SYSTEMATIC NAME" ACDLabs              12.01 "4-cyclohexylbenzoic acid" 
EH1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-cyclohexylbenzoic 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 
EH1 "Create component" 2018-01-10 RCSB 
EH1 "Initial release"  2019-01-16 RCSB 
# 
