data_9VN # _chem_comp.id 9VN _chem_comp.name "(2~{S})-2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-pyridin-4-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 9VN _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 5OI2 _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 9VN C6 C1 C 0 1 N N N 32.741 -34.212 -26.466 -3.884 -0.107 -1.188 C6 9VN 1 9VN C7 C2 C 0 1 N N N 32.066 -35.376 -25.751 -4.633 -0.769 -0.030 C7 9VN 2 9VN C8 C3 C 0 1 N N N 33.915 -33.810 -25.611 -3.090 -1.167 -1.955 C8 9VN 3 9VN C9 C4 C 0 1 N N N 31.845 -32.944 -26.647 -4.888 0.559 -2.130 C9 9VN 4 9VN C3 C5 C 0 1 N N N 33.738 -34.547 -30.010 -2.534 0.402 1.633 C3 9VN 5 9VN C1 C6 C 0 1 N N S 33.778 -33.883 -28.658 -2.003 0.359 0.223 C1 9VN 6 9VN O4 O1 O 0 1 N N N 34.576 -34.306 -30.892 -3.603 0.916 1.860 O4 9VN 7 9VN O5 O2 O 0 1 N N N 32.724 -35.355 -30.275 -1.819 -0.131 2.636 O5 9VN 8 9VN O2 O3 O 0 1 N N N 33.185 -34.780 -27.714 -2.987 0.879 -0.673 O2 9VN 9 9VN C22 C7 C 0 1 Y N N 35.193 -33.576 -28.373 -0.750 1.192 0.133 C22 9VN 10 9VN C23 C8 C 0 1 Y N N 35.775 -32.330 -28.565 0.518 0.626 0.050 C23 9VN 11 9VN C27 C9 C 0 1 N N N 35.003 -31.161 -28.955 0.750 -0.831 0.043 C27 9VN 12 9VN C26 C10 C 0 1 N N N 34.702 -30.184 -27.855 0.883 -1.519 -1.284 C26 9VN 13 9VN C28 C11 C 0 1 N N N 34.599 -31.002 -30.206 0.834 -1.449 1.199 C28 9VN 14 9VN C29 C12 C 0 1 N N N 33.713 -29.856 -30.644 1.076 -2.923 1.342 C29 9VN 15 9VN C30 C13 C 0 1 N N N 33.149 -29.054 -29.507 0.786 -3.636 0.019 C30 9VN 16 9VN C51 C14 C 0 1 N N N 32.616 -27.747 -30.042 1.278 -5.082 0.096 C51 9VN 17 9VN C25 C15 C 0 1 N N N 34.118 -28.879 -28.379 1.528 -2.895 -1.102 C25 9VN 18 9VN C24 C16 C 0 1 N N N 31.983 -29.784 -28.914 -0.719 -3.618 -0.255 C24 9VN 19 9VN C21 C17 C 0 1 Y N N 37.191 -32.201 -28.279 1.535 1.547 -0.025 C21 9VN 20 9VN S35 S1 S 0 1 Y N N 37.725 -33.741 -27.786 0.854 3.168 0.011 S35 9VN 21 9VN C20 C18 C 0 1 Y N N 36.213 -34.555 -27.999 -0.778 2.523 0.120 C20 9VN 22 9VN C36 C19 C 0 1 N N N 36.138 -36.008 -27.686 -2.030 3.359 0.192 C36 9VN 23 9VN C38 C20 C 0 1 Y N N 38.105 -31.054 -28.322 2.971 1.227 -0.119 C38 9VN 24 9VN C42 C21 C 0 1 Y N N 39.208 -30.990 -27.512 3.786 1.848 -1.076 C42 9VN 25 9VN C41 C22 C 0 1 Y N N 40.041 -29.876 -27.645 5.123 1.518 -1.128 C41 9VN 26 9VN N52 N1 N 0 1 Y N N 39.821 -28.853 -28.500 5.637 0.631 -0.295 N52 9VN 27 9VN C40 C23 C 0 1 Y N N 38.769 -28.916 -29.316 4.905 0.023 0.620 C40 9VN 28 9VN C39 C24 C 0 1 Y N N 37.898 -30.015 -29.241 3.560 0.296 0.748 C39 9VN 29 9VN H1 H1 H 0 1 N N N 31.689 -35.038 -24.775 -3.917 -1.244 0.642 H1 9VN 30 9VN H2 H2 H 0 1 N N N 31.228 -35.744 -26.361 -5.198 -0.014 0.517 H2 9VN 31 9VN H3 H3 H 0 1 N N N 32.794 -36.187 -25.602 -5.317 -1.522 -0.422 H3 9VN 32 9VN H4 H4 H 0 1 N N N 33.551 -33.380 -24.666 -3.774 -1.919 -2.347 H4 9VN 33 9VN H5 H5 H 0 1 N N N 34.533 -34.695 -25.397 -2.557 -0.695 -2.780 H5 9VN 34 9VN H6 H6 H 0 1 N N N 34.519 -33.062 -26.146 -2.375 -1.641 -1.283 H6 9VN 35 9VN H7 H7 H 0 1 N N N 31.543 -32.564 -25.660 -5.453 1.315 -1.583 H7 9VN 36 9VN H8 H8 H 0 1 N N N 32.412 -32.167 -27.181 -4.354 1.031 -2.955 H8 9VN 37 9VN H9 H9 H 0 1 N N N 30.949 -33.208 -27.228 -5.572 -0.193 -2.523 H9 9VN 38 9VN H10 H10 H 0 1 N N N 33.202 -32.947 -28.702 -1.774 -0.672 -0.048 H10 9VN 39 9VN H11 H11 H 0 1 N N N 32.787 -35.659 -31.173 -2.200 -0.079 3.523 H11 9VN 40 9VN H12 H12 H 0 1 N N N 33.979 -30.642 -27.164 -0.105 -1.639 -1.729 H12 9VN 41 9VN H13 H13 H 0 1 N N N 35.634 -29.962 -27.315 1.505 -0.915 -1.944 H13 9VN 42 9VN H14 H14 H 0 1 N N N 34.916 -31.722 -30.946 0.722 -0.862 2.099 H14 9VN 43 9VN H15 H15 H 0 1 N N N 34.306 -29.184 -31.281 2.115 -3.093 1.623 H15 9VN 44 9VN H16 H16 H 0 1 N N N 32.876 -30.269 -31.226 0.424 -3.323 2.118 H16 9VN 45 9VN H17 H17 H 0 1 N N N 32.201 -27.153 -29.214 0.763 -5.599 0.906 H17 9VN 46 9VN H18 H18 H 0 1 N N N 33.432 -27.187 -30.521 1.070 -5.587 -0.848 H18 9VN 47 9VN H19 H19 H 0 1 N N N 31.826 -27.948 -30.781 2.352 -5.092 0.284 H19 9VN 48 9VN H20 H20 H 0 1 N N N 34.946 -28.246 -28.730 1.448 -3.460 -2.030 H20 9VN 49 9VN H21 H21 H 0 1 N N N 33.597 -28.376 -27.551 2.577 -2.776 -0.831 H21 9VN 50 9VN H22 H22 H 0 1 N N N 31.568 -29.198 -28.081 -1.084 -2.592 -0.212 H22 9VN 51 9VN H23 H23 H 0 1 N N N 31.210 -29.926 -29.683 -0.913 -4.032 -1.244 H23 9VN 52 9VN H24 H24 H 0 1 N N N 32.315 -30.765 -28.543 -1.232 -4.218 0.497 H24 9VN 53 9VN H25 H25 H 0 1 N N N 37.122 -36.361 -27.345 -2.265 3.571 1.235 H25 9VN 54 9VN H26 H26 H 0 1 N N N 35.394 -36.174 -26.893 -1.873 4.295 -0.343 H26 9VN 55 9VN H27 H27 H 0 1 N N N 35.842 -36.563 -28.589 -2.857 2.814 -0.264 H27 9VN 56 9VN H28 H28 H 0 1 N N N 39.425 -31.771 -26.798 3.373 2.573 -1.761 H28 9VN 57 9VN H29 H29 H 0 1 N N N 40.922 -29.829 -27.021 5.760 1.991 -1.861 H29 9VN 58 9VN H30 H30 H 0 1 N N N 38.588 -28.127 -30.030 5.369 -0.692 1.283 H30 9VN 59 9VN H31 H31 H 0 1 N N N 37.049 -30.061 -29.907 2.968 -0.205 1.499 H31 9VN 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 9VN O4 C3 DOUB N N 1 9VN C29 C28 SING N N 2 9VN C29 C30 SING N N 3 9VN O5 C3 SING N N 4 9VN C28 C27 DOUB N N 5 9VN C51 C30 SING N N 6 9VN C3 C1 SING N N 7 9VN C30 C24 SING N N 8 9VN C30 C25 SING N N 9 9VN C40 C39 DOUB Y N 10 9VN C40 N52 SING Y N 11 9VN C39 C38 SING Y N 12 9VN C27 C23 SING N N 13 9VN C27 C26 SING N N 14 9VN C1 C22 SING N N 15 9VN C1 O2 SING N N 16 9VN C23 C22 SING Y N 17 9VN C23 C21 DOUB Y N 18 9VN N52 C41 DOUB Y N 19 9VN C25 C26 SING N N 20 9VN C22 C20 DOUB Y N 21 9VN C38 C21 SING N N 22 9VN C38 C42 DOUB Y N 23 9VN C21 S35 SING Y N 24 9VN C20 S35 SING Y N 25 9VN C20 C36 SING N N 26 9VN O2 C6 SING N N 27 9VN C41 C42 SING Y N 28 9VN C9 C6 SING N N 29 9VN C6 C7 SING N N 30 9VN C6 C8 SING N N 31 9VN C7 H1 SING N N 32 9VN C7 H2 SING N N 33 9VN C7 H3 SING N N 34 9VN C8 H4 SING N N 35 9VN C8 H5 SING N N 36 9VN C8 H6 SING N N 37 9VN C9 H7 SING N N 38 9VN C9 H8 SING N N 39 9VN C9 H9 SING N N 40 9VN C1 H10 SING N N 41 9VN O5 H11 SING N N 42 9VN C26 H12 SING N N 43 9VN C26 H13 SING N N 44 9VN C28 H14 SING N N 45 9VN C29 H15 SING N N 46 9VN C29 H16 SING N N 47 9VN C51 H17 SING N N 48 9VN C51 H18 SING N N 49 9VN C51 H19 SING N N 50 9VN C25 H20 SING N N 51 9VN C25 H21 SING N N 52 9VN C24 H22 SING N N 53 9VN C24 H23 SING N N 54 9VN C24 H24 SING N N 55 9VN C36 H25 SING N N 56 9VN C36 H26 SING N N 57 9VN C36 H27 SING N N 58 9VN C42 H28 SING N N 59 9VN C41 H29 SING N N 60 9VN C40 H30 SING N N 61 9VN C39 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 9VN InChI InChI 1.03 "InChI=1S/C24H31NO3S/c1-15-18(20(22(26)27)28-23(2,3)4)19(16-7-11-24(5,6)12-8-16)21(29-15)17-9-13-25-14-10-17/h7,9-10,13-14,20H,8,11-12H2,1-6H3,(H,26,27)/t20-/m0/s1" 9VN InChIKey InChI 1.03 AOGLTJVFULDNHV-FQEVSTJZSA-N 9VN SMILES_CANONICAL CACTVS 3.385 "Cc1sc(c2ccncc2)c(C3=CCC(C)(C)CC3)c1[C@H](OC(C)(C)C)C(O)=O" 9VN SMILES CACTVS 3.385 "Cc1sc(c2ccncc2)c(C3=CCC(C)(C)CC3)c1[CH](OC(C)(C)C)C(O)=O" 9VN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c(c(c(s1)c2ccncc2)C3=CCC(CC3)(C)C)[C@@H](C(=O)O)OC(C)(C)C" 9VN SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c(c(c(s1)c2ccncc2)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 9VN "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-pyridin-4-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 9VN "Create component" 2017-07-18 EBI 9VN "Initial release" 2018-03-07 RCSB #