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 #