data_WYO
# 
_chem_comp.id                                    WYO 
_chem_comp.name                                  "(1S,2R)-2-[(3,4-dichlorophenoxy)methyl]cyclohexane-1-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H16 Cl2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-05-23 
_chem_comp.pdbx_modified_date                    2023-06-09 
_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                        303.181 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     WYO 
_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        7G15 
_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 
WYO C01  C1  C  0 1 N N N 10.699 -4.349 -19.824 4.164  1.416  -1.770 C01  WYO 1  
WYO C02  C2  C  0 1 N N N 11.678 -4.017 -20.879 2.934  2.198  -1.305 C02  WYO 2  
WYO C04  C3  C  0 1 N N R 13.313 -5.487 -19.877 2.789  0.760  0.733  C04  WYO 3  
WYO C05  C4  C  0 1 N N S 12.400 -5.698 -18.689 4.019  -0.022 0.268  C05  WYO 4  
WYO C06  C5  C  0 1 N N N 11.321 -4.700 -18.518 4.075  -0.024 -1.261 C06  WYO 5  
WYO C07  C6  C  0 1 N N N 13.237 -5.745 -17.443 3.932  -1.441 0.769  C07  WYO 6  
WYO O08  O1  O  0 1 N N N 13.240 -4.720 -16.670 4.908  -2.316 0.481  O08  WYO 7  
WYO C10  C7  C  0 1 N N N 14.446 -4.463 -19.790 1.526  0.100  0.178  C10  WYO 8  
WYO C13  C8  C  0 1 Y N N 16.698 -4.574 -20.678 -0.841 0.293  0.309  C13  WYO 9  
WYO C15  C9  C  0 1 Y N N 18.408 -2.863 -20.590 -3.235 0.409  0.379  C15  WYO 10 
WYO C16  C10 C  0 1 Y N N 19.302 -3.860 -21.023 -3.311 -0.659 -0.498 C16  WYO 11 
WYO C17  C11 C  0 1 Y N N 18.908 -5.150 -21.277 -2.154 -1.255 -0.967 C17  WYO 12 
WYO C18  C12 C  0 1 Y N N 17.612 -5.509 -21.100 -0.920 -0.782 -0.565 C18  WYO 13 
WYO C03  C13 C  0 1 N N N 12.559 -5.164 -21.132 2.878  2.200  0.224  C03  WYO 14 
WYO O09  O2  O  0 1 N N N 13.955 -6.787 -17.209 2.983  -1.790 1.430  O09  WYO 15 
WYO C14  C14 C  0 1 Y N N 17.074 -3.236 -20.442 -2.001 0.886  0.783  C14  WYO 16 
WYO CL19 CL1 CL 0 0 N N N 18.984 -1.241 -20.303 -4.688 1.151  0.971  CL19 WYO 17 
WYO CL20 CL2 CL 0 0 N N N 20.947 -3.575 -21.288 -4.860 -1.257 -1.005 CL20 WYO 18 
WYO O21  O3  O  0 1 N N N 15.440 -5.047 -20.536 0.373  0.760  0.706  O21  WYO 19 
WYO H22  H1  H  0 1 N N N 10.043 -3.479 -19.673 4.203  1.415  -2.859 H22  WYO 20 
WYO H23  H2  H  0 1 N N N 10.099 -5.206 -20.164 5.064  1.886  -1.374 H23  WYO 21 
WYO H25  H3  H  0 1 N N N 12.284 -3.158 -20.555 2.997  3.224  -1.667 H25  WYO 22 
WYO H24  H4  H  0 1 N N N 11.142 -3.760 -21.804 2.033  1.728  -1.700 H24  WYO 23 
WYO H12  H5  H  0 1 N N N 13.801 -6.456 -20.057 2.750  0.761  1.822  H12  WYO 24 
WYO H11  H6  H  0 1 N N N 11.929 -6.685 -18.808 4.920  0.448  0.663  H11  WYO 25 
WYO H28  H7  H  0 1 N N N 11.742 -3.790 -18.065 3.174  -0.494 -1.657 H28  WYO 26 
WYO H29  H8  H  0 1 N N N 10.549 -5.116 -17.854 4.951  -0.581 -1.592 H29  WYO 27 
WYO H1   H9  H  0 1 N N N 13.834 -4.872 -15.944 4.807  -3.214 0.824  H1   WYO 28 
WYO H31  H10 H  0 1 N N N 14.767 -4.315 -18.748 1.523  0.178  -0.909 H31  WYO 29 
WYO H32  H11 H  0 1 N N N 14.142 -3.498 -20.221 1.507  -0.951 0.467  H32  WYO 30 
WYO H34  H12 H  0 1 N N N 19.629 -5.878 -21.617 -2.215 -2.092 -1.647 H34  WYO 31 
WYO H35  H13 H  0 1 N N N 17.300 -6.525 -21.290 -0.017 -1.247 -0.932 H35  WYO 32 
WYO H27  H14 H  0 1 N N N 11.956 -6.033 -21.434 3.779  2.670  0.620  H27  WYO 33 
WYO H26  H15 H  0 1 N N N 13.269 -4.914 -21.934 2.002  2.757  0.555  H26  WYO 34 
WYO H33  H16 H  0 1 N N N 16.334 -2.506 -20.149 -1.941 1.720  1.467  H33  WYO 35 
# 
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 
WYO CL20 C16  SING N N 1  
WYO C17  C18  DOUB Y N 2  
WYO C17  C16  SING Y N 3  
WYO C03  C02  SING N N 4  
WYO C03  C04  SING N N 5  
WYO C18  C13  SING Y N 6  
WYO C16  C15  DOUB Y N 7  
WYO C02  C01  SING N N 8  
WYO C13  O21  SING N N 9  
WYO C13  C14  DOUB Y N 10 
WYO C15  C14  SING Y N 11 
WYO C15  CL19 SING N N 12 
WYO O21  C10  SING N N 13 
WYO C04  C10  SING N N 14 
WYO C04  C05  SING N N 15 
WYO C01  C06  SING N N 16 
WYO C05  C06  SING N N 17 
WYO C05  C07  SING N N 18 
WYO C07  O09  DOUB N N 19 
WYO C07  O08  SING N N 20 
WYO C01  H22  SING N N 21 
WYO C01  H23  SING N N 22 
WYO C02  H25  SING N N 23 
WYO C02  H24  SING N N 24 
WYO C04  H12  SING N N 25 
WYO C05  H11  SING N N 26 
WYO C06  H28  SING N N 27 
WYO C06  H29  SING N N 28 
WYO O08  H1   SING N N 29 
WYO C10  H31  SING N N 30 
WYO C10  H32  SING N N 31 
WYO C17  H34  SING N N 32 
WYO C18  H35  SING N N 33 
WYO C03  H27  SING N N 34 
WYO C03  H26  SING N N 35 
WYO C14  H33  SING N N 36 
# 
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 
WYO SMILES           ACDLabs              12.01 "O=C(O)C1CCCCC1COc1ccc(Cl)c(Cl)c1"                                                                                      
WYO InChI            InChI                1.06  "InChI=1S/C14H16Cl2O3/c15-12-6-5-10(7-13(12)16)19-8-9-3-1-2-4-11(9)14(17)18/h5-7,9,11H,1-4,8H2,(H,17,18)/t9-,11-/m0/s1" 
WYO InChIKey         InChI                1.06  QHYRPWZFRRIKQC-ONGXEEELSA-N                                                                                             
WYO SMILES_CANONICAL CACTVS               3.385 "OC(=O)[C@H]1CCCC[C@H]1COc2ccc(Cl)c(Cl)c2"                                                                              
WYO SMILES           CACTVS               3.385 "OC(=O)[CH]1CCCC[CH]1COc2ccc(Cl)c(Cl)c2"                                                                                
WYO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1OC[C@@H]2CCCC[C@@H]2C(=O)O)Cl)Cl"                                                                            
WYO SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1OCC2CCCCC2C(=O)O)Cl)Cl"                                                                                      
# 
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 
WYO "SYSTEMATIC NAME" ACDLabs              12.01 "(1S,2R)-2-[(3,4-dichlorophenoxy)methyl]cyclohexane-1-carboxylic acid"             
WYO "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(1~{S},2~{R})-2-[[3,4-bis(chloranyl)phenoxy]methyl]cyclohexane-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 
WYO "Create component" 2023-05-23 RCSB 
WYO "Initial release"  2023-06-14 RCSB 
# 
