data_OMM # _chem_comp.id OMM _chem_comp.name "4-({(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexylacetyl}amino)-3-fluorobenzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H23 Cl F3 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-09-08 _chem_comp.pdbx_modified_date 2011-06-04 _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 541.949 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OMM _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 3OMM _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 OMM N1 N1 N 0 1 Y N N 12.981 24.063 3.510 -1.856 0.635 0.086 N1 OMM 1 OMM C2 C2 C 0 1 Y N N 13.857 24.757 2.710 -1.599 1.940 -0.239 C2 OMM 2 OMM N3 N3 N 0 1 Y N N 13.247 25.764 2.155 -2.573 2.413 -0.977 N3 OMM 3 OMM C4 C4 C 0 1 Y N N 11.775 24.689 3.413 -3.065 0.300 -0.495 C4 OMM 4 OMM C5 C5 C 0 1 Y N N 11.963 25.776 2.542 -3.508 1.450 -1.171 C5 OMM 5 OMM C6 C6 C 0 1 N N N 12.387 21.751 3.980 0.270 -0.533 0.145 C6 OMM 6 OMM C7 C7 C 0 1 N N S 13.296 22.891 4.345 -1.006 -0.244 0.893 C7 OMM 7 OMM C8 C8 C 0 1 Y N N 10.550 24.440 4.008 -3.831 -0.858 -0.520 C8 OMM 8 OMM N9 N9 N 0 1 N N N 12.058 21.612 2.666 1.415 -0.748 0.823 N9 OMM 9 OMM C10 C10 C 0 1 Y N N 10.881 26.617 2.272 -4.722 1.417 -1.864 C10 OMM 10 OMM C11 C11 C 0 1 Y N N 9.503 25.275 3.739 -5.027 -0.875 -1.209 C11 OMM 11 OMM C12 C12 C 0 1 Y N N 11.175 20.657 2.158 2.581 -1.083 0.135 C12 OMM 12 OMM C13 C13 C 0 1 N N N 8.424 17.702 0.700 6.130 -2.103 -1.963 C13 OMM 13 OMM C14 C14 C 0 1 Y N N 15.267 24.362 2.513 -0.403 2.701 0.180 C14 OMM 14 OMM C15 C15 C 0 1 Y N N 9.669 26.336 2.860 -5.471 0.261 -1.879 C15 OMM 15 OMM C16 C16 C 0 1 Y N N 9.363 18.737 1.215 4.898 -1.750 -1.234 C16 OMM 16 OMM C17 C17 C 0 1 Y N N 11.560 19.333 2.034 3.546 -1.879 0.749 C17 OMM 17 OMM C18 C18 C 0 1 Y N N 10.666 18.376 1.571 4.699 -2.211 0.071 C18 OMM 18 OMM O19 O19 O 0 1 N N N 11.964 21.001 4.851 0.267 -0.573 -1.067 O19 OMM 19 OMM O20 O20 O 0 1 N N N 8.808 16.574 0.615 6.974 -2.797 -1.430 O20 OMM 20 OMM C21 C21 C 0 1 Y N N 9.865 21.034 1.822 2.775 -0.627 -1.164 C21 OMM 21 OMM C22 C22 C 0 1 Y N N 8.989 20.082 1.321 3.924 -0.956 -1.847 C22 OMM 22 OMM C23 C23 C 0 1 N N N 13.227 23.286 5.841 -1.744 -1.555 1.169 C23 OMM 23 OMM C24 C24 C 0 1 Y N N 16.278 25.120 3.088 0.137 3.677 -0.660 C24 OMM 24 OMM C25 C25 C 0 1 Y N N 15.581 23.156 1.870 0.188 2.451 1.419 C25 OMM 25 OMM F26 F26 F 0 1 N N N 8.317 25.034 4.340 -5.772 -2.002 -1.232 F26 OMM 26 OMM F27 F27 F 0 1 N N N 8.621 27.127 2.608 -6.643 0.230 -2.549 F27 OMM 27 OMM F28 F28 F 0 1 N N N 12.793 18.969 2.442 3.352 -2.324 2.010 F28 OMM 28 OMM O29 O29 O 0 1 N N N 7.166 17.977 0.290 6.321 -1.657 -3.220 O29 OMM 29 OMM C30 C30 C 0 1 Y N N 17.908 23.555 2.266 1.838 4.127 0.965 C30 OMM 30 OMM C31 C31 C 0 1 Y N N 16.898 22.747 1.770 1.304 3.164 1.805 C31 OMM 31 OMM C32 C32 C 0 1 Y N N 17.581 24.717 2.949 1.253 4.383 -0.264 C32 OMM 32 OMM CL33 CL33 CL 0 0 N N N 19.589 23.100 2.128 3.243 5.020 1.457 CL33 OMM 33 OMM C34 C34 C 0 1 N N N 13.881 22.202 6.714 -0.822 -2.509 1.931 C34 OMM 34 OMM C35 C35 C 0 1 N N N 13.993 24.600 6.052 -2.991 -1.271 2.008 C35 OMM 35 OMM C36 C36 C 0 1 N N N 13.901 25.024 7.533 -3.730 -2.583 2.284 C36 OMM 36 OMM C37 C37 C 0 1 N N N 13.905 22.601 8.199 -1.560 -3.820 2.207 C37 OMM 37 OMM C38 C38 C 0 1 N N N 14.633 23.946 8.353 -2.808 -3.536 3.046 C38 OMM 38 OMM H7 H7 H 0 1 N N N 14.323 22.543 4.159 -0.770 0.246 1.837 H7 OMM 39 OMM H8 H8 H 0 1 N N N 10.424 23.599 4.674 -3.492 -1.742 -0.002 H8 OMM 40 OMM HN9 HN9 H 0 1 N N N 12.481 22.242 2.015 1.428 -0.670 1.790 HN9 OMM 41 OMM H10 H10 H 0 1 N N N 10.993 27.468 1.617 -5.072 2.296 -2.386 H10 OMM 42 OMM H18 H18 H 0 1 N N N 10.980 17.346 1.485 5.447 -2.828 0.546 H18 OMM 43 OMM H21 H21 H 0 1 N N N 9.542 22.056 1.952 2.023 -0.014 -1.639 H21 OMM 44 OMM H22 H22 H 0 1 N N N 8.001 20.384 1.007 4.076 -0.598 -2.855 H22 OMM 45 OMM H23 H23 H 0 1 N N N 12.171 23.400 6.125 -2.038 -2.012 0.224 H23 OMM 46 OMM H24 H24 H 0 1 N N N 16.040 26.018 3.639 -0.319 3.877 -1.618 H24 OMM 47 OMM H25 H25 H 0 1 N N N 14.793 22.546 1.453 -0.228 1.701 2.075 H25 OMM 48 OMM H31 H31 H 0 1 N N N 17.138 21.801 1.307 1.762 2.971 2.764 H31 OMM 49 OMM H32 H32 H 0 1 N N N 18.369 25.317 3.380 1.671 5.138 -0.913 H32 OMM 50 OMM H34 H34 H 0 1 N N N 13.306 21.270 6.609 0.066 -2.711 1.333 H34 OMM 51 OMM H34A H34A H 0 0 N N N 14.916 22.051 6.373 -0.528 -2.052 2.876 H34A OMM 52 OMM H35 H35 H 0 1 N N N 15.049 24.455 5.778 -2.697 -0.814 2.953 H35 OMM 53 OMM H35A H35A H 0 0 N N N 13.553 25.385 5.419 -3.648 -0.592 1.465 H35A OMM 54 OMM H36 H36 H 0 1 N N N 14.376 26.005 7.680 -4.618 -2.381 2.882 H36 OMM 55 OMM H36A H36A H 0 0 N N N 12.849 25.094 7.846 -4.024 -3.040 1.339 H36A OMM 56 OMM H37 H37 H 0 1 N N N 12.874 22.697 8.571 -1.855 -4.277 1.262 H37 OMM 57 OMM H37A H37A H 0 0 N N N 14.433 21.829 8.778 -0.904 -4.500 2.750 H37A OMM 58 OMM H38 H38 H 0 1 N N N 15.666 23.847 7.989 -2.513 -3.079 3.991 H38 OMM 59 OMM H38A H38A H 0 0 N N N 14.644 24.237 9.414 -3.334 -4.471 3.243 H38A OMM 60 OMM H29 H29 H 0 1 N N N 6.753 17.181 -0.023 7.144 -1.915 -3.658 H29 OMM 61 # 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 OMM N1 C2 SING Y N 1 OMM N1 C4 SING Y N 2 OMM N1 C7 SING N N 3 OMM C2 N3 DOUB Y N 4 OMM C2 C14 SING Y N 5 OMM N3 C5 SING Y N 6 OMM C4 C5 DOUB Y N 7 OMM C4 C8 SING Y N 8 OMM C5 C10 SING Y N 9 OMM C6 C7 SING N N 10 OMM C6 N9 SING N N 11 OMM C6 O19 DOUB N N 12 OMM C7 C23 SING N N 13 OMM C8 C11 DOUB Y N 14 OMM N9 C12 SING N N 15 OMM C10 C15 DOUB Y N 16 OMM C11 C15 SING Y N 17 OMM C11 F26 SING N N 18 OMM C12 C17 DOUB Y N 19 OMM C12 C21 SING Y N 20 OMM C13 C16 SING N N 21 OMM C13 O20 DOUB N N 22 OMM C13 O29 SING N N 23 OMM C14 C24 DOUB Y N 24 OMM C14 C25 SING Y N 25 OMM C15 F27 SING N N 26 OMM C16 C18 DOUB Y N 27 OMM C16 C22 SING Y N 28 OMM C17 C18 SING Y N 29 OMM C17 F28 SING N N 30 OMM C21 C22 DOUB Y N 31 OMM C23 C34 SING N N 32 OMM C23 C35 SING N N 33 OMM C24 C32 SING Y N 34 OMM C25 C31 DOUB Y N 35 OMM C30 C31 SING Y N 36 OMM C30 C32 DOUB Y N 37 OMM C30 CL33 SING N N 38 OMM C34 C37 SING N N 39 OMM C35 C36 SING N N 40 OMM C36 C38 SING N N 41 OMM C37 C38 SING N N 42 OMM C7 H7 SING N N 43 OMM C8 H8 SING N N 44 OMM N9 HN9 SING N N 45 OMM C10 H10 SING N N 46 OMM C18 H18 SING N N 47 OMM C21 H21 SING N N 48 OMM C22 H22 SING N N 49 OMM C23 H23 SING N N 50 OMM C24 H24 SING N N 51 OMM C25 H25 SING N N 52 OMM C31 H31 SING N N 53 OMM C32 H32 SING N N 54 OMM C34 H34 SING N N 55 OMM C34 H34A SING N N 56 OMM C35 H35 SING N N 57 OMM C35 H35A SING N N 58 OMM C36 H36 SING N N 59 OMM C36 H36A SING N N 60 OMM C37 H37 SING N N 61 OMM C37 H37A SING N N 62 OMM C38 H38 SING N N 63 OMM C38 H38A SING N N 64 OMM O29 H29 SING N N 65 # 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 OMM SMILES ACDLabs 12.01 "O=C(O)c1ccc(c(F)c1)NC(=O)C(n3c4cc(F)c(F)cc4nc3c2ccc(Cl)cc2)C5CCCCC5" OMM SMILES_CANONICAL CACTVS 3.370 "OC(=O)c1ccc(NC(=O)[C@H](C2CCCCC2)n3c4cc(F)c(F)cc4nc3c5ccc(Cl)cc5)c(F)c1" OMM SMILES CACTVS 3.370 "OC(=O)c1ccc(NC(=O)[CH](C2CCCCC2)n3c4cc(F)c(F)cc4nc3c5ccc(Cl)cc5)c(F)c1" OMM SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc(ccc1c2nc3cc(c(cc3n2[C@@H](C4CCCCC4)C(=O)Nc5ccc(cc5F)C(=O)O)F)F)Cl" OMM SMILES "OpenEye OEToolkits" 1.7.0 "c1cc(ccc1c2nc3cc(c(cc3n2C(C4CCCCC4)C(=O)Nc5ccc(cc5F)C(=O)O)F)F)Cl" OMM InChI InChI 1.03 "InChI=1S/C28H23ClF3N3O3/c29-18-9-6-16(7-10-18)26-33-23-13-19(30)20(31)14-24(23)35(26)25(15-4-2-1-3-5-15)27(36)34-22-11-8-17(28(37)38)12-21(22)32/h6-15,25H,1-5H2,(H,34,36)(H,37,38)/t25-/m0/s1" OMM InChIKey InChI 1.03 DGVNGMXASUNRAO-VWLOTQADSA-N # 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 OMM "SYSTEMATIC NAME" ACDLabs 12.01 "4-({(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexylacetyl}amino)-3-fluorobenzoic acid" OMM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "4-[[(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-benzimidazol-1-yl]-2-cyclohexyl-ethanoyl]amino]-3-fluoro-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 OMM "Create component" 2010-09-08 PDBJ OMM "Modify aromatic_flag" 2011-06-04 RCSB OMM "Modify descriptor" 2011-06-04 RCSB #