data_1ML # _chem_comp.id 1ML _chem_comp.name "5-{4-[(4-methoxybenzoyl)amino]phenoxy}-2-{[(trans-4-methylcyclohexyl)carbonyl](propan-2-yl)amino}benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C32 H36 N2 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-04-01 _chem_comp.pdbx_modified_date 2013-10-25 _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 544.638 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1ML _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 4JMU _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 1ML C01 C01 C 0 1 Y N N 19.079 1.503 13.280 2.393 0.809 -0.695 C01 INH 1 1ML C02 C02 C 0 1 Y N N 19.368 1.613 14.640 1.216 1.551 -0.565 C02 INH 2 1ML C03 C03 C 0 1 Y N N 18.374 2.103 15.556 0.785 1.945 0.689 C03 INH 3 1ML C04 C04 C 0 1 Y N N 17.105 2.483 15.107 1.519 1.605 1.819 C04 INH 4 1ML C05 C05 C 0 1 Y N N 16.796 2.388 13.741 2.683 0.873 1.702 C05 INH 5 1ML C06 C06 C 0 1 Y N N 17.782 1.891 12.804 3.129 0.470 0.450 C06 INH 6 1ML O07 O07 O 0 1 N N N 18.670 2.240 16.890 -0.360 2.667 0.816 O07 INH 7 1ML C08 C08 C 0 1 Y N N 19.447 1.295 17.543 -1.545 2.011 0.691 C08 INH 8 1ML C09 C09 C 0 1 Y N N 20.196 1.831 18.616 -1.561 0.667 0.349 C09 INH 9 1ML C10 C10 C 0 1 Y N N 21.037 0.987 19.381 -2.764 0.001 0.222 C10 INH 10 1ML C11 C11 C 0 1 Y N N 21.145 -0.356 19.086 -3.958 0.677 0.438 C11 INH 11 1ML C12 C12 C 0 1 Y N N 20.393 -0.924 17.992 -3.941 2.023 0.781 C12 INH 12 1ML C13 C13 C 0 1 Y N N 19.557 -0.113 17.206 -2.737 2.686 0.912 C13 INH 13 1ML C14 C14 C 0 1 N N N 20.155 0.960 12.383 2.855 0.381 -2.027 C14 INH 14 1ML O15 O15 O 0 1 N N N 21.277 1.603 12.397 2.089 0.609 -3.112 O15 INH 15 1ML O16 O16 O 0 1 N N N 19.854 -0.044 11.648 3.928 -0.177 -2.147 O16 INH 16 1ML N17 N17 N 0 1 N N N 17.414 1.800 11.433 4.304 -0.271 0.332 N17 INH 17 1ML C18 C18 C 0 1 N N N 17.696 2.921 10.463 4.282 -1.719 0.548 C18 INH 18 1ML C19 C19 C 0 1 N N N 17.351 4.314 11.007 3.814 -2.016 1.974 C19 INH 19 1ML C20 C20 C 0 1 N N N 19.168 2.942 9.959 3.321 -2.369 -0.450 C20 INH 20 1ML C21 C21 C 0 1 N N N 16.770 0.673 10.948 5.461 0.347 0.020 C21 INH 21 1ML C23 C23 C 0 1 N N N 16.431 -0.526 11.949 6.704 -0.466 -0.234 C23 INH 22 1ML O22 O22 O 0 1 N N N 16.445 0.607 9.779 5.501 1.556 -0.058 O22 INH 23 1ML C24 C24 C 0 1 N N N 14.960 -0.320 12.409 7.802 0.442 -0.791 C24 INH 24 1ML C25 C25 C 0 1 N N N 14.526 -1.398 13.417 9.064 -0.383 -1.048 C25 INH 25 1ML C26 C26 C 0 1 N N N 14.586 -2.781 12.761 9.539 -1.012 0.264 C26 INH 26 1ML C27 C27 C 0 1 N N N 16.015 -3.066 12.188 8.441 -1.920 0.821 C27 INH 27 1ML C28 C28 C 0 1 N N N 16.549 -1.914 11.262 7.179 -1.094 1.078 C28 INH 28 1ML C29 C29 C 0 1 N N N 14.193 -3.868 13.801 10.802 -1.837 0.006 C29 INH 29 1ML N30 N30 N 0 1 N N N 21.949 -1.128 19.937 -5.178 0.002 0.309 N30 INH 30 1ML C31 C31 C 0 1 N N N 22.202 -2.463 20.019 -6.260 0.652 -0.163 C31 INH 31 1ML O32 O32 O 0 1 N N N 21.793 -3.326 19.215 -6.156 1.795 -0.566 O32 INH 32 1ML C33 C33 C 0 1 Y N N 23.046 -2.914 21.190 -7.572 -0.024 -0.192 C33 INH 33 1ML C34 C34 C 0 1 Y N N 23.427 -4.283 21.302 -8.696 0.648 -0.681 C34 INH 34 1ML C35 C35 C 0 1 Y N N 24.215 -4.690 22.362 -9.917 0.013 -0.707 C35 INH 35 1ML C36 C36 C 0 1 Y N N 24.658 -3.766 23.327 -10.034 -1.293 -0.247 C36 INH 36 1ML C37 C37 C 0 1 Y N N 24.276 -2.404 23.236 -8.919 -1.965 0.240 C37 INH 37 1ML C38 C38 C 0 1 Y N N 23.485 -1.966 22.153 -7.693 -1.339 0.264 C38 INH 38 1ML O39 O39 O 0 1 N N N 25.450 -4.088 24.387 -11.240 -1.915 -0.274 O39 INH 39 1ML C40 C40 C 0 1 N N N 26.421 -5.132 24.135 -11.289 -3.257 0.213 C40 INH 40 1ML H1 H1 H 0 1 N N N 20.343 1.329 15.007 0.644 1.817 -1.442 H1 INH 41 1ML H2 H2 H 0 1 N N N 16.368 2.847 15.807 1.177 1.916 2.795 H2 INH 42 1ML H3 H3 H 0 1 N N N 15.820 2.686 13.388 3.248 0.614 2.585 H3 INH 43 1ML H4 H4 H 0 1 N N N 20.127 2.883 18.852 -0.633 0.141 0.182 H4 INH 44 1ML H5 H5 H 0 1 N N N 21.600 1.400 20.205 -2.776 -1.045 -0.045 H5 INH 45 1ML H6 H6 H 0 1 N N N 20.474 -1.979 17.776 -4.869 2.549 0.948 H6 INH 46 1ML H7 H7 H 0 1 N N N 19.010 -0.527 16.372 -2.724 3.732 1.183 H7 INH 47 1ML H8 H8 H 0 1 N N N 21.872 1.217 11.765 2.434 0.309 -3.964 H8 INH 48 1ML H9 H9 H 0 1 N N N 17.062 2.755 9.580 5.284 -2.124 0.403 H9 INH 49 1ML H10 H10 H 0 1 N N N 16.312 4.320 11.369 2.779 -1.694 2.091 H10 INH 50 1ML H11 H11 H 0 1 N N N 18.030 4.562 11.836 3.885 -3.087 2.164 H11 INH 51 1ML H12 H12 H 0 1 N N N 17.464 5.059 10.205 4.444 -1.478 2.682 H12 INH 52 1ML H13 H13 H 0 1 N N N 19.435 1.951 9.564 2.352 -1.873 -0.396 H13 INH 53 1ML H14 H14 H 0 1 N N N 19.272 3.694 9.163 3.724 -2.272 -1.458 H14 INH 54 1ML H15 H15 H 0 1 N N N 19.838 3.197 10.794 3.203 -3.425 -0.206 H15 INH 55 1ML H16 H16 H 0 1 N N N 17.105 -0.478 12.817 6.483 -1.253 -0.955 H16 INH 56 1ML H17 H17 H 0 1 N N N 14.869 0.669 12.882 7.464 0.890 -1.725 H17 INH 57 1ML H18 H18 H 0 1 N N N 14.301 -0.367 11.530 8.023 1.229 -0.070 H18 INH 58 1ML H19 H19 H 0 1 N N N 15.200 -1.377 14.286 8.843 -1.170 -1.769 H19 INH 59 1ML H20 H20 H 0 1 N N N 13.496 -1.195 13.747 9.847 0.264 -1.445 H20 INH 60 1ML H21 H21 H 0 1 N N N 13.865 -2.813 11.931 9.760 -0.225 0.984 H21 INH 61 1ML H22 H22 H 0 1 N N N 15.978 -3.997 11.603 8.220 -2.707 0.100 H22 INH 62 1ML H23 H23 H 0 1 N N N 16.712 -3.189 13.030 8.779 -2.367 1.755 H23 INH 63 1ML H24 H24 H 0 1 N N N 15.962 -1.903 10.332 7.400 -0.307 1.799 H24 INH 64 1ML H25 H25 H 0 1 N N N 17.606 -2.107 11.026 6.396 -1.741 1.475 H25 INH 65 1ML H26 H26 H 0 1 N N N 13.188 -3.654 14.194 11.584 -1.190 -0.391 H26 INH 66 1ML H27 H27 H 0 1 N N N 14.195 -4.856 13.317 11.140 -2.285 0.941 H27 INH 67 1ML H28 H28 H 0 1 N N N 14.918 -3.863 14.628 10.580 -2.624 -0.715 H28 INH 68 1ML H29 H29 H 0 1 N N N 22.436 -0.588 20.623 -5.244 -0.932 0.559 H29 INH 69 1ML H30 H30 H 0 1 N N N 23.101 -4.999 20.562 -8.606 1.663 -1.038 H30 INH 70 1ML H31 H31 H 0 1 N N N 24.494 -5.729 22.451 -10.786 0.532 -1.084 H31 INH 71 1ML H32 H32 H 0 1 N N N 24.590 -1.702 23.995 -9.014 -2.980 0.597 H32 INH 72 1ML H33 H33 H 0 1 N N N 23.217 -0.924 22.057 -6.826 -1.863 0.638 H33 INH 73 1ML H34 H34 H 0 1 N N N 27.007 -5.317 25.047 -10.623 -3.884 -0.381 H34 INH 74 1ML H35 H35 H 0 1 N N N 25.899 -6.055 23.842 -10.973 -3.277 1.256 H35 INH 75 1ML H36 H36 H 0 1 N N N 27.095 -4.818 23.324 -12.309 -3.635 0.135 H36 INH 76 # 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 1ML O22 C21 DOUB N N 1 1ML C20 C18 SING N N 2 1ML C18 C19 SING N N 3 1ML C18 N17 SING N N 4 1ML C21 N17 SING N N 5 1ML C21 C23 SING N N 6 1ML C28 C23 SING N N 7 1ML C28 C27 SING N N 8 1ML N17 C06 SING N N 9 1ML O16 C14 DOUB N N 10 1ML C23 C24 SING N N 11 1ML C27 C26 SING N N 12 1ML C14 O15 SING N N 13 1ML C14 C01 SING N N 14 1ML C24 C25 SING N N 15 1ML C26 C25 SING N N 16 1ML C26 C29 SING N N 17 1ML C06 C01 DOUB Y N 18 1ML C06 C05 SING Y N 19 1ML C01 C02 SING Y N 20 1ML C05 C04 DOUB Y N 21 1ML C02 C03 DOUB Y N 22 1ML C04 C03 SING Y N 23 1ML C03 O07 SING N N 24 1ML O07 C08 SING N N 25 1ML C13 C08 DOUB Y N 26 1ML C13 C12 SING Y N 27 1ML C08 C09 SING Y N 28 1ML C12 C11 DOUB Y N 29 1ML C09 C10 DOUB Y N 30 1ML C11 C10 SING Y N 31 1ML C11 N30 SING N N 32 1ML O32 C31 DOUB N N 33 1ML N30 C31 SING N N 34 1ML C31 C33 SING N N 35 1ML C33 C34 DOUB Y N 36 1ML C33 C38 SING Y N 37 1ML C34 C35 SING Y N 38 1ML C38 C37 DOUB Y N 39 1ML C35 C36 DOUB Y N 40 1ML C37 C36 SING Y N 41 1ML C36 O39 SING N N 42 1ML C40 O39 SING N N 43 1ML C02 H1 SING N N 44 1ML C04 H2 SING N N 45 1ML C05 H3 SING N N 46 1ML C09 H4 SING N N 47 1ML C10 H5 SING N N 48 1ML C12 H6 SING N N 49 1ML C13 H7 SING N N 50 1ML O15 H8 SING N N 51 1ML C18 H9 SING N N 52 1ML C19 H10 SING N N 53 1ML C19 H11 SING N N 54 1ML C19 H12 SING N N 55 1ML C20 H13 SING N N 56 1ML C20 H14 SING N N 57 1ML C20 H15 SING N N 58 1ML C23 H16 SING N N 59 1ML C24 H17 SING N N 60 1ML C24 H18 SING N N 61 1ML C25 H19 SING N N 62 1ML C25 H20 SING N N 63 1ML C26 H21 SING N N 64 1ML C27 H22 SING N N 65 1ML C27 H23 SING N N 66 1ML C28 H24 SING N N 67 1ML C28 H25 SING N N 68 1ML C29 H26 SING N N 69 1ML C29 H27 SING N N 70 1ML C29 H28 SING N N 71 1ML N30 H29 SING N N 72 1ML C34 H30 SING N N 73 1ML C35 H31 SING N N 74 1ML C37 H32 SING N N 75 1ML C38 H33 SING N N 76 1ML C40 H34 SING N N 77 1ML C40 H35 SING N N 78 1ML C40 H36 SING N N 79 # 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 1ML SMILES ACDLabs 12.01 "O=C(N(c3ccc(Oc2ccc(NC(=O)c1ccc(OC)cc1)cc2)cc3C(=O)O)C(C)C)C4CCC(C)CC4" 1ML InChI InChI 1.03 "InChI=1S/C32H36N2O6/c1-20(2)34(31(36)23-7-5-21(3)6-8-23)29-18-17-27(19-28(29)32(37)38)40-26-15-11-24(12-16-26)33-30(35)22-9-13-25(39-4)14-10-22/h9-21,23H,5-8H2,1-4H3,(H,33,35)(H,37,38)/t21-,23-" 1ML InChIKey InChI 1.03 QTXXVFNPTKTUBW-AFARHQOCSA-N 1ML SMILES_CANONICAL CACTVS 3.370 "COc1ccc(cc1)C(=O)Nc2ccc(Oc3ccc(N(C(C)C)C(=O)[C@H]4CC[C@H](C)CC4)c(c3)C(O)=O)cc2" 1ML SMILES CACTVS 3.370 "COc1ccc(cc1)C(=O)Nc2ccc(Oc3ccc(N(C(C)C)C(=O)[CH]4CC[CH](C)CC4)c(c3)C(O)=O)cc2" 1ML SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC1CCC(CC1)C(=O)N(c2ccc(cc2C(=O)O)Oc3ccc(cc3)NC(=O)c4ccc(cc4)OC)C(C)C" 1ML SMILES "OpenEye OEToolkits" 1.7.6 "CC1CCC(CC1)C(=O)N(c2ccc(cc2C(=O)O)Oc3ccc(cc3)NC(=O)c4ccc(cc4)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 1ML "SYSTEMATIC NAME" ACDLabs 12.01 "5-{4-[(4-methoxybenzoyl)amino]phenoxy}-2-{[(trans-4-methylcyclohexyl)carbonyl](propan-2-yl)amino}benzoic acid" 1ML "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "5-[4-[(4-methoxyphenyl)carbonylamino]phenoxy]-2-[(4-methylcyclohexyl)carbonyl-propan-2-yl-amino]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 1ML "Create component" 2013-04-01 RCSB 1ML "Initial release" 2013-10-30 RCSB #