data_1O6 # _chem_comp.id 1O6 _chem_comp.name "2-{[(trans-4-methylcyclohexyl)carbonyl](propan-2-yl)amino}-5-phenoxybenzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H29 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-04-08 _chem_comp.pdbx_modified_date 2013-11-22 _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 395.491 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1O6 _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 4JU6 _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 1O6 C1 C1 C 0 1 N N N -27.234 48.888 55.504 -4.437 1.144 -0.807 C1 BI 1 1O6 C2 C2 C 0 1 N N N -27.588 49.204 54.054 -5.867 1.101 -0.266 C2 BI 2 1O6 C3 C3 C 0 1 N N N -28.134 50.636 53.895 -6.453 -0.295 -0.485 C3 BI 3 1O6 C4 C4 C 0 1 N N N -27.142 51.686 54.469 -5.598 -1.329 0.250 C4 BI 4 1O6 C5 C5 C 0 1 N N N -26.738 51.369 55.929 -4.168 -1.286 -0.290 C5 BI 5 1O6 C6 C6 C 0 1 N N N -26.226 49.922 56.085 -3.582 0.110 -0.071 C6 BI 6 1O6 C7 C7 C 0 1 N N N -25.945 49.603 57.581 -2.173 0.153 -0.604 C7 BI 7 1O6 O8 O8 O 0 1 N N N -26.899 49.270 58.318 -1.940 0.701 -1.660 O8 BI 8 1O6 C9 C9 C 0 1 N N N -24.389 49.349 59.560 -1.467 -1.185 1.307 C9 BI 9 1O6 N10 N10 N 0 1 N N N -24.597 49.689 58.085 -1.171 -0.419 0.094 N10 BI 10 1O6 C11 C11 C 0 1 Y N N -23.447 50.074 57.270 0.147 -0.280 -0.339 C11 BI 11 1O6 C12 C12 C 0 1 Y N N -22.706 49.150 56.434 0.879 0.870 -0.009 C12 BI 12 1O6 C13 C13 C 0 1 Y N N -21.596 49.621 55.680 2.201 0.996 -0.442 C13 BI 13 1O6 C14 C14 C 0 1 Y N N -21.204 50.975 55.732 2.779 -0.011 -1.193 C14 BI 14 1O6 C15 C15 C 0 1 Y N N -21.926 51.897 56.549 2.047 -1.149 -1.517 C15 BI 15 1O6 C16 C16 C 0 1 Y N N -23.039 51.444 57.308 0.742 -1.283 -1.093 C16 BI 16 1O6 C17 C17 C 0 1 N N N -23.060 47.738 56.326 0.257 1.940 0.791 C17 BI 17 1O6 O18 O18 O 0 1 N N N -21.983 46.928 56.307 0.994 2.991 1.201 O18 BI 18 1O6 O19 O19 O 0 1 N N N -24.186 47.285 56.241 -0.922 1.875 1.081 O19 BI 19 1O6 O20 O20 O 0 1 N N N -20.101 51.293 54.953 4.065 0.111 -1.615 O20 BI 20 1O6 C21 C21 C 0 1 Y N N -19.960 52.532 54.357 5.056 -0.111 -0.713 C21 BI 21 1O6 C22 C22 C 0 1 Y N N -18.901 53.399 54.755 6.380 0.113 -1.066 C22 BI 22 1O6 C23 C23 C 0 1 Y N N -18.754 54.663 54.136 7.386 -0.112 -0.146 C23 BI 23 1O6 C24 C24 C 0 1 Y N N -19.662 55.068 53.121 7.075 -0.561 1.124 C24 BI 24 1O6 C25 C25 C 0 1 Y N N -20.723 54.205 52.719 5.757 -0.785 1.478 C25 BI 25 1O6 C26 C26 C 0 1 Y N N -20.883 52.926 53.332 4.747 -0.556 0.564 C26 BI 26 1O6 C28 C28 C 0 1 N N N -28.406 50.921 52.420 -7.884 -0.339 0.056 C28 BI 27 1O6 C29 C29 C 0 1 N N N -23.441 48.185 59.885 -0.885 -2.594 1.175 C29 BI 28 1O6 C30 C30 C 0 1 N N N -23.942 50.585 60.393 -0.843 -0.487 2.516 C30 BI 29 1O6 H1 H1 H 0 1 N N N -28.153 48.907 56.108 -4.444 0.917 -1.873 H1 BI 30 1O6 H2 H2 H 0 1 N N N -26.784 47.885 55.551 -4.019 2.138 -0.650 H2 BI 31 1O6 H3 H3 H 0 1 N N N -28.353 48.492 53.711 -5.860 1.328 0.800 H3 BI 32 1O6 H4 H4 H 0 1 N N N -26.684 49.097 53.436 -6.476 1.837 -0.790 H4 BI 33 1O6 H5 H5 H 0 1 N N N -29.081 50.713 54.450 -6.461 -0.523 -1.551 H5 BI 34 1O6 H6 H6 H 0 1 N N N -26.236 51.696 53.845 -5.591 -1.102 1.316 H6 BI 35 1O6 H7 H7 H 0 1 N N N -27.619 52.677 54.440 -6.016 -2.324 0.094 H7 BI 36 1O6 H8 H8 H 0 1 N N N -25.941 52.063 56.236 -3.559 -2.022 0.234 H8 BI 37 1O6 H9 H9 H 0 1 N N N -27.615 51.507 56.578 -4.176 -1.513 -1.357 H9 BI 38 1O6 H10 H10 H 0 1 N N N -25.281 49.828 55.531 -3.574 0.337 0.995 H10 BI 39 1O6 H11 H11 H 0 1 N N N -25.375 49.060 59.952 -2.547 -1.249 1.441 H11 BI 40 1O6 H12 H12 H 0 1 N N N -21.045 48.931 55.058 2.771 1.879 -0.192 H12 BI 41 1O6 H13 H13 H 0 1 N N N -21.628 52.934 56.590 2.505 -1.931 -2.104 H13 BI 42 1O6 H14 H14 H 0 1 N N N -23.585 52.145 57.922 0.182 -2.171 -1.345 H14 BI 43 1O6 H15 H15 H 0 1 N N N -22.267 46.025 56.222 0.542 3.668 1.724 H15 BI 44 1O6 H16 H16 H 0 1 N N N -18.212 53.092 55.528 6.623 0.463 -2.058 H16 BI 45 1O6 H17 H17 H 0 1 N N N -17.951 55.320 54.435 8.416 0.061 -0.420 H17 BI 46 1O6 H18 H18 H 0 1 N N N -19.548 56.034 52.652 7.863 -0.736 1.842 H18 BI 47 1O6 H19 H19 H 0 1 N N N -21.409 54.520 51.947 5.517 -1.136 2.471 H19 BI 48 1O6 H20 H20 H 0 1 N N N -21.684 52.267 53.030 3.718 -0.731 0.841 H20 BI 49 1O6 H21 H21 H 0 1 N N N -28.796 51.944 52.309 -8.493 0.398 -0.468 H21 BI 50 1O6 H22 H22 H 0 1 N N N -27.471 50.821 51.849 -8.302 -1.333 -0.101 H22 BI 51 1O6 H23 H23 H 0 1 N N N -29.147 50.203 52.039 -7.876 -0.112 1.122 H23 BI 52 1O6 H24 H24 H 0 1 N N N -23.384 48.051 60.975 -1.191 -3.195 2.031 H24 BI 53 1O6 H25 H25 H 0 1 N N N -23.821 47.263 59.422 -1.252 -3.054 0.257 H25 BI 54 1O6 H26 H26 H 0 1 N N N -22.439 48.408 59.491 0.203 -2.536 1.142 H26 BI 55 1O6 H27 H27 H 0 1 N N N -23.806 50.290 61.444 0.222 -0.336 2.340 H27 BI 56 1O6 H28 H28 H 0 1 N N N -22.992 50.971 59.995 -1.326 0.479 2.668 H28 BI 57 1O6 H29 H29 H 0 1 N N N -24.712 51.368 60.329 -0.981 -1.105 3.404 H29 BI 58 # 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 1O6 C28 C3 SING N N 1 1O6 C25 C24 DOUB Y N 2 1O6 C25 C26 SING Y N 3 1O6 C24 C23 SING Y N 4 1O6 C26 C21 DOUB Y N 5 1O6 C3 C2 SING N N 6 1O6 C3 C4 SING N N 7 1O6 C2 C1 SING N N 8 1O6 C23 C22 DOUB Y N 9 1O6 C21 C22 SING Y N 10 1O6 C21 O20 SING N N 11 1O6 C4 C5 SING N N 12 1O6 O20 C14 SING N N 13 1O6 C1 C6 SING N N 14 1O6 C13 C14 DOUB Y N 15 1O6 C13 C12 SING Y N 16 1O6 C14 C15 SING Y N 17 1O6 C5 C6 SING N N 18 1O6 C6 C7 SING N N 19 1O6 O19 C17 DOUB N N 20 1O6 O18 C17 SING N N 21 1O6 C17 C12 SING N N 22 1O6 C12 C11 DOUB Y N 23 1O6 C15 C16 DOUB Y N 24 1O6 C11 C16 SING Y N 25 1O6 C11 N10 SING N N 26 1O6 C7 N10 SING N N 27 1O6 C7 O8 DOUB N N 28 1O6 N10 C9 SING N N 29 1O6 C9 C29 SING N N 30 1O6 C9 C30 SING N N 31 1O6 C1 H1 SING N N 32 1O6 C1 H2 SING N N 33 1O6 C2 H3 SING N N 34 1O6 C2 H4 SING N N 35 1O6 C3 H5 SING N N 36 1O6 C4 H6 SING N N 37 1O6 C4 H7 SING N N 38 1O6 C5 H8 SING N N 39 1O6 C5 H9 SING N N 40 1O6 C6 H10 SING N N 41 1O6 C9 H11 SING N N 42 1O6 C13 H12 SING N N 43 1O6 C15 H13 SING N N 44 1O6 C16 H14 SING N N 45 1O6 O18 H15 SING N N 46 1O6 C22 H16 SING N N 47 1O6 C23 H17 SING N N 48 1O6 C24 H18 SING N N 49 1O6 C25 H19 SING N N 50 1O6 C26 H20 SING N N 51 1O6 C28 H21 SING N N 52 1O6 C28 H22 SING N N 53 1O6 C28 H23 SING N N 54 1O6 C29 H24 SING N N 55 1O6 C29 H25 SING N N 56 1O6 C29 H26 SING N N 57 1O6 C30 H27 SING N N 58 1O6 C30 H28 SING N N 59 1O6 C30 H29 SING N N 60 # 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 1O6 SMILES ACDLabs 12.01 "O=C(N(c2ccc(Oc1ccccc1)cc2C(=O)O)C(C)C)C3CCC(C)CC3" 1O6 InChI InChI 1.03 "InChI=1S/C24H29NO4/c1-16(2)25(23(26)18-11-9-17(3)10-12-18)22-14-13-20(15-21(22)24(27)28)29-19-7-5-4-6-8-19/h4-8,13-18H,9-12H2,1-3H3,(H,27,28)/t17-,18-" 1O6 InChIKey InChI 1.03 ICLINNCKFPTXOX-IYARVYRRSA-N 1O6 SMILES_CANONICAL CACTVS 3.370 "CC(C)N(C(=O)[C@H]1CC[C@H](C)CC1)c2ccc(Oc3ccccc3)cc2C(O)=O" 1O6 SMILES CACTVS 3.370 "CC(C)N(C(=O)[CH]1CC[CH](C)CC1)c2ccc(Oc3ccccc3)cc2C(O)=O" 1O6 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC1CCC(CC1)C(=O)N(c2ccc(cc2C(=O)O)Oc3ccccc3)C(C)C" 1O6 SMILES "OpenEye OEToolkits" 1.7.6 "CC1CCC(CC1)C(=O)N(c2ccc(cc2C(=O)O)Oc3ccccc3)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 1O6 "SYSTEMATIC NAME" ACDLabs 12.01 "2-{[(trans-4-methylcyclohexyl)carbonyl](propan-2-yl)amino}-5-phenoxybenzoic acid" 1O6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[(4-methylcyclohexyl)carbonyl-propan-2-yl-amino]-5-phenoxy-benzoic 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 1O6 "Create component" 2013-04-08 RCSB 1O6 "Initial release" 2013-11-27 RCSB #