data_9VK
# 
_chem_comp.id                                    9VK 
_chem_comp.name                                  "(2~{S})-2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-pyridin-2-yl-thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H31 N O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-07-18 
_chem_comp.pdbx_modified_date                    2018-03-02 
_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                        413.573 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     9VK 
_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        5OI5 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
9VK O4  O1  O 0 1 N N N -3.621 27.586 2.652 1.910  -0.308 -2.636 O4  9VK 1  
9VK C3  C1  C 0 1 N N N -2.707 28.358 2.882 2.683  0.120  -1.626 C3  9VK 2  
9VK O5  O2  O 0 1 N N N -1.804 28.557 1.953 3.802  0.518  -1.849 O5  9VK 3  
9VK C1  C2  C 0 1 N N S -2.619 29.096 4.191 2.157  0.103  -0.214 C1  9VK 4  
9VK O2  O3  O 0 1 N N N -3.153 28.230 5.198 3.196  0.491  0.686  O2  9VK 5  
9VK C6  C3  C 0 1 N N N -3.452 28.794 6.472 3.981  -0.599 1.173  C6  9VK 6  
9VK C9  C4  C 0 1 N N N -2.171 29.157 7.213 4.648  -1.313 -0.005 C9  9VK 7  
9VK C8  C5  C 0 1 N N N -4.165 27.664 7.233 5.057  -0.069 2.123  C8  9VK 8  
9VK C7  C6  C 0 1 N N N -4.319 30.041 6.349 3.079  -1.583 1.921  C7  9VK 9  
9VK C22 C7  C 0 1 Y N N -1.242 29.421 4.491 1.004  1.067  -0.097 C22 9VK 10 
9VK C23 C8  C 0 1 Y N N -0.654 30.775 4.391 -0.319 0.642  -0.018 C23 9VK 11 
9VK C26 C9  C 0 1 N N N -1.335 32.024 4.001 -0.709 -0.781 -0.043 C26 9VK 12 
9VK C25 C10 C 0 1 N N N -1.702 32.214 2.546 -0.984 -1.415 -1.375 C25 9VK 13 
9VK C27 C11 C 0 1 N N N -1.567 33.000 4.898 -0.791 -1.419 1.102  C27 9VK 14 
9VK C28 C12 C 0 1 N N N -2.026 34.355 4.374 -1.166 -2.867 1.225  C28 9VK 15 
9VK C29 C13 C 0 1 N N N -3.137 34.191 3.371 -1.834 -3.351 -0.064 C29 9VK 16 
9VK C54 C14 C 0 1 N N N -3.479 35.540 2.750 -3.218 -2.711 -0.197 C54 9VK 17 
9VK C53 C15 C 0 1 N N N -4.326 33.719 4.188 -1.972 -4.874 -0.031 C53 9VK 18 
9VK C24 C16 C 0 1 N N N -2.860 33.181 2.278 -0.951 -2.940 -1.250 C24 9VK 19 
9VK C21 C17 C 0 1 Y N N 0.755  30.774 4.756 -1.227 1.666  0.085  C21 9VK 20 
9VK S43 S1  S 0 1 Y N N 1.299  29.172 5.221 -0.372 3.203  0.082  S43 9VK 21 
9VK C20 C18 C 0 1 Y N N -0.224 28.410 4.940 1.178  2.386  -0.054 C20 9VK 22 
9VK C34 C19 C 0 1 N N N -0.255 26.926 5.200 2.514  3.080  -0.117 C34 9VK 23 
9VK C35 C20 C 0 1 Y N N 1.765  31.828 4.808 -2.689 1.504  0.183  C35 9VK 24 
9VK C39 C21 C 0 1 Y N N 1.780  32.900 3.897 -3.508 2.632  0.277  C39 9VK 25 
9VK C38 C22 C 0 1 Y N N 2.791  33.858 3.956 -4.877 2.463  0.368  C38 9VK 26 
9VK C37 C23 C 0 1 Y N N 3.752  33.693 4.950 -5.387 1.171  0.362  C37 9VK 27 
9VK C40 C24 C 0 1 Y N N 3.680  32.583 5.813 -4.521 0.098  0.265  C40 9VK 28 
9VK N36 N1  N 0 1 Y N N 2.721  31.655 5.724 -3.220 0.285  0.174  N36 9VK 29 
9VK H1  H1  H 0 1 N N N -3.523 27.230 1.777 2.291  -0.278 -3.524 H1  9VK 30 
9VK H2  H2  H 0 1 N N N -3.217 30.017 4.127 1.817  -0.902 0.035  H2  9VK 31 
9VK H3  H3  H 0 1 N N N -2.423 29.590 8.192 5.290  -0.612 -0.538 H3  9VK 32 
9VK H4  H4  H 0 1 N N N -1.563 28.252 7.358 5.246  -2.145 0.366  H4  9VK 33 
9VK H5  H5  H 0 1 N N N -1.602 29.891 6.623 3.881  -1.691 -0.682 H5  9VK 34 
9VK H6  H6  H 0 1 N N N -4.436 28.014 8.240 4.582  0.440  2.962  H6  9VK 35 
9VK H7  H7  H 0 1 N N N -5.075 27.373 6.688 5.655  -0.901 2.494  H7  9VK 36 
9VK H8  H8  H 0 1 N N N -3.493 26.797 7.315 5.699  0.632  1.590  H8  9VK 37 
9VK H9  H9  H 0 1 N N N -4.526 30.444 7.351 2.313  -1.960 1.245  H9  9VK 38 
9VK H10 H10 H 0 1 N N N -3.790 30.798 5.752 3.678  -2.414 2.293  H10 9VK 39 
9VK H11 H11 H 0 1 N N N -5.267 29.781 5.855 2.604  -1.074 2.760  H11 9VK 40 
9VK H12 H12 H 0 1 N N N -1.979 31.232 2.135 -1.968 -1.103 -1.727 H12 9VK 41 
9VK H13 H13 H 0 1 N N N -0.814 32.594 2.020 -0.226 -1.096 -2.090 H13 9VK 42 
9VK H14 H14 H 0 1 N N N -1.432 32.828 5.956 -0.576 -0.871 2.007  H14 9VK 43 
9VK H15 H15 H 0 1 N N N -1.177 34.862 3.892 -0.269 -3.458 1.411  H15 9VK 44 
9VK H16 H16 H 0 1 N N N -2.387 34.964 5.216 -1.860 -2.991 2.057  H16 9VK 45 
9VK H17 H17 H 0 1 N N N -3.680 36.271 3.547 -3.835 -3.001 0.654  H17 9VK 46 
9VK H18 H18 H 0 1 N N N -2.633 35.887 2.139 -3.116 -1.626 -0.219 H18 9VK 47 
9VK H19 H19 H 0 1 N N N -4.371 35.436 2.115 -3.688 -3.052 -1.119 H19 9VK 48 
9VK H20 H20 H 0 1 N N N -4.536 34.447 4.986 -2.583 -5.165 0.824  H20 9VK 49 
9VK H21 H21 H 0 1 N N N -5.206 33.627 3.535 -2.448 -5.215 -0.951 H21 9VK 50 
9VK H22 H22 H 0 1 N N N -4.098 32.740 4.635 -0.985 -5.327 0.056  H22 9VK 51 
9VK H23 H23 H 0 1 N N N -2.631 33.735 1.356 -1.332 -3.391 -2.165 H23 9VK 52 
9VK H24 H24 H 0 1 N N N -3.772 32.584 2.130 0.073  -3.270 -1.074 H24 9VK 53 
9VK H25 H25 H 0 1 N N N 0.738  26.591 5.534 2.766  3.290  -1.156 H25 9VK 54 
9VK H26 H26 H 0 1 N N N -0.998 26.706 5.981 2.464  4.016  0.440  H26 9VK 55 
9VK H27 H27 H 0 1 N N N -0.528 26.397 4.275 3.278  2.438  0.320  H27 9VK 56 
9VK H28 H28 H 0 1 N N N 1.005  32.981 3.149 -3.077 3.623  0.280  H28 9VK 57 
9VK H29 H29 H 0 1 N N N 2.827  34.687 3.265 -5.535 3.316  0.443  H29 9VK 58 
9VK H30 H30 H 0 1 N N N 4.549  34.413 5.058 -6.452 1.006  0.432  H30 9VK 59 
9VK H31 H31 H 0 1 N N N 4.432  32.476 6.581 -4.916 -0.907 0.260  H31 9VK 60 
# 
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 
9VK O5  C3  DOUB N N 1  
9VK C24 C25 SING N N 2  
9VK C24 C29 SING N N 3  
9VK C25 C26 SING N N 4  
9VK O4  C3  SING N N 5  
9VK C54 C29 SING N N 6  
9VK C3  C1  SING N N 7  
9VK C29 C53 SING N N 8  
9VK C29 C28 SING N N 9  
9VK C39 C38 DOUB Y N 10 
9VK C39 C35 SING Y N 11 
9VK C38 C37 SING Y N 12 
9VK C26 C23 SING N N 13 
9VK C26 C27 DOUB N N 14 
9VK C1  C22 SING N N 15 
9VK C1  O2  SING N N 16 
9VK C28 C27 SING N N 17 
9VK C23 C22 SING Y N 18 
9VK C23 C21 DOUB Y N 19 
9VK C22 C20 DOUB Y N 20 
9VK C21 C35 SING N N 21 
9VK C21 S43 SING Y N 22 
9VK C35 N36 DOUB Y N 23 
9VK C20 C34 SING N N 24 
9VK C20 S43 SING Y N 25 
9VK C37 C40 DOUB Y N 26 
9VK O2  C6  SING N N 27 
9VK N36 C40 SING Y N 28 
9VK C7  C6  SING N N 29 
9VK C6  C9  SING N N 30 
9VK C6  C8  SING N N 31 
9VK O4  H1  SING N N 32 
9VK C1  H2  SING N N 33 
9VK C9  H3  SING N N 34 
9VK C9  H4  SING N N 35 
9VK C9  H5  SING N N 36 
9VK C8  H6  SING N N 37 
9VK C8  H7  SING N N 38 
9VK C8  H8  SING N N 39 
9VK C7  H9  SING N N 40 
9VK C7  H10 SING N N 41 
9VK C7  H11 SING N N 42 
9VK C25 H12 SING N N 43 
9VK C25 H13 SING N N 44 
9VK C27 H14 SING N N 45 
9VK C28 H15 SING N N 46 
9VK C28 H16 SING N N 47 
9VK C54 H17 SING N N 48 
9VK C54 H18 SING N N 49 
9VK C54 H19 SING N N 50 
9VK C53 H20 SING N N 51 
9VK C53 H21 SING N N 52 
9VK C53 H22 SING N N 53 
9VK C24 H23 SING N N 54 
9VK C24 H24 SING N N 55 
9VK C34 H25 SING N N 56 
9VK C34 H26 SING N N 57 
9VK C34 H27 SING N N 58 
9VK C39 H28 SING N N 59 
9VK C38 H29 SING N N 60 
9VK C37 H30 SING N N 61 
9VK C40 H31 SING N N 62 
# 
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 
9VK InChI            InChI                1.03  "InChI=1S/C24H31NO3S/c1-15-18(20(22(26)27)28-23(2,3)4)19(16-10-12-24(5,6)13-11-16)21(29-15)17-9-7-8-14-25-17/h7-10,14,20H,11-13H2,1-6H3,(H,26,27)/t20-/m0/s1" 
9VK InChIKey         InChI                1.03  YOZFKGIRMQRLJD-FQEVSTJZSA-N                                                                                                                                   
9VK SMILES_CANONICAL CACTVS               3.385 "Cc1sc(c2ccccn2)c(C3=CCC(C)(C)CC3)c1[C@H](OC(C)(C)C)C(O)=O"                                                                                                   
9VK SMILES           CACTVS               3.385 "Cc1sc(c2ccccn2)c(C3=CCC(C)(C)CC3)c1[CH](OC(C)(C)C)C(O)=O"                                                                                                    
9VK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c(c(c(s1)c2ccccn2)C3=CCC(CC3)(C)C)[C@@H](C(=O)O)OC(C)(C)C"                                                                                                
9VK SMILES           "OpenEye OEToolkits" 2.0.6 "Cc1c(c(c(s1)c2ccccn2)C3=CCC(CC3)(C)C)C(C(=O)O)OC(C)(C)C"                                                                                                     
# 
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 
9VK "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-pyridin-2-yl-thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]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 
9VK "Create component" 2017-07-18 EBI  
9VK "Initial release"  2018-03-07 RCSB 
# 
