data_OMK # _chem_comp.id OMK _chem_comp.name "(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexyl-N-(2-methylphenyl)ethanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H26 Cl F2 N3 O" _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 493.975 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OMK _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 3OMK _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 OMK N1 N1 N 0 1 Y N N 23.056 17.930 3.701 -1.125 0.705 0.209 N1 OMK 1 OMK C2 C2 C 0 1 Y N N 22.216 17.175 2.839 -0.580 1.952 0.058 C2 OMK 2 OMK N3 N3 N 0 1 Y N N 22.889 16.209 2.195 -1.491 2.783 -0.384 N3 OMK 3 OMK C4 C4 C 0 1 Y N N 24.307 17.320 3.606 -2.452 0.791 -0.167 C4 OMK 4 OMK C5 C5 C 0 1 Y N N 24.189 16.247 2.663 -2.667 2.128 -0.544 C5 OMK 5 OMK C6 C6 C 0 1 N N N 23.515 20.303 4.163 0.643 -0.873 -0.313 C6 OMK 6 OMK C7 C7 C 0 1 N N S 22.662 19.038 4.535 -0.430 -0.497 0.677 C7 OMK 7 OMK C8 C8 C 0 1 Y N N 25.512 17.586 4.238 -3.495 -0.123 -0.229 C8 OMK 8 OMK N9 N9 N 0 1 N N N 23.827 20.433 2.836 1.723 -1.567 0.096 N9 OMK 9 OMK C10 C10 C 0 1 Y N N 25.305 15.421 2.355 -3.936 2.526 -0.979 C10 OMK 10 OMK C11 C11 C 0 1 Y N N 26.610 16.799 3.914 -4.741 0.284 -0.660 C11 OMK 11 OMK C12 C12 C 0 1 Y N N 20.833 17.553 2.631 0.825 2.307 0.350 C12 OMK 12 OMK C13 C13 C 0 1 Y N N 26.514 15.761 2.969 -4.960 1.607 -1.033 C13 OMK 13 OMK C14 C14 C 0 1 Y N N 24.489 21.496 2.218 2.690 -1.968 -0.833 C14 OMK 14 OMK O15 O15 O 0 1 N N N 23.889 21.122 4.997 0.533 -0.552 -1.477 O15 OMK 15 OMK C16 C16 C 0 1 Y N N 23.782 22.709 2.045 3.687 -2.859 -0.459 C16 OMK 16 OMK C17 C17 C 0 1 N N N 22.786 18.697 6.044 -1.431 -1.647 0.807 C17 OMK 17 OMK C18 C18 C 0 1 Y N N 20.561 18.722 1.909 1.379 3.471 -0.184 C18 OMK 18 OMK C19 C19 C 0 1 Y N N 19.795 16.827 3.225 1.601 1.482 1.166 C19 OMK 19 OMK F20 F20 F 0 1 N N N 27.818 17.030 4.478 -5.755 -0.607 -0.720 F20 OMK 20 OMK F21 F21 F 0 1 N N N 27.643 15.053 2.804 -6.185 1.991 -1.453 F21 OMK 21 OMK C22 C22 C 0 1 Y N N 18.208 18.410 2.352 3.457 2.973 0.898 C22 OMK 22 OMK C23 C23 C 0 1 Y N N 18.484 17.269 3.095 2.911 1.819 1.435 C23 OMK 23 OMK C24 C24 C 0 1 Y N N 19.235 19.157 1.769 2.691 3.798 0.092 C24 OMK 24 OMK CL25 CL25 CL 0 0 N N N 16.592 18.916 2.211 5.107 3.389 1.241 CL25 OMK 25 OMK C26 C26 C 0 1 Y N N 25.840 21.389 1.791 2.651 -1.479 -2.132 C26 OMK 26 OMK C27 C27 C 0 1 N N N 22.373 22.820 2.451 3.728 -3.397 0.948 C27 OMK 27 OMK C28 C28 C 0 1 Y N N 24.385 23.757 1.350 4.640 -3.253 -1.378 C28 OMK 28 OMK C29 C29 C 0 1 N N N 22.092 19.714 6.945 -0.679 -2.945 1.109 C29 OMK 29 OMK C30 C30 C 0 1 N N N 22.297 17.281 6.336 -2.408 -1.346 1.945 C30 OMK 30 OMK C31 C31 C 0 1 Y N N 26.430 22.475 1.145 3.607 -1.877 -3.046 C31 OMK 31 OMK C32 C32 C 0 1 Y N N 25.708 23.649 0.935 4.602 -2.760 -2.669 C32 OMK 32 OMK C33 C33 C 0 1 N N N 22.413 16.908 7.817 -3.408 -2.496 2.075 C33 OMK 33 OMK C34 C34 C 0 1 N N N 22.173 19.312 8.417 -1.680 -4.095 1.239 C34 OMK 34 OMK C35 C35 C 0 1 N N N 21.643 17.909 8.652 -2.657 -3.795 2.377 C35 OMK 35 OMK H7 H7 H 0 1 N N N 21.600 19.255 4.349 0.025 -0.299 1.648 H7 OMK 36 OMK H8 H8 H 0 1 N N N 25.595 18.383 4.962 -3.331 -1.151 0.060 H8 OMK 37 OMK HN9 HN9 H 0 1 N N N 23.549 19.679 2.241 1.831 -1.789 1.034 HN9 OMK 38 OMK H10 H10 H 0 1 N N N 25.223 14.578 1.684 -4.113 3.551 -1.270 H10 OMK 39 OMK H17 H17 H 0 1 N N N 23.859 18.749 6.283 -1.983 -1.755 -0.127 H17 OMK 40 OMK H18 H18 H 0 1 N N N 21.367 19.285 1.463 0.782 4.116 -0.812 H18 OMK 41 OMK H19 H19 H 0 1 N N N 20.012 15.927 3.782 1.176 0.583 1.586 H19 OMK 42 OMK H23 H23 H 0 1 N N N 17.681 16.726 3.571 3.513 1.181 2.067 H23 OMK 43 OMK H24 H24 H 0 1 N N N 19.010 20.058 1.218 3.120 4.699 -0.320 H24 OMK 44 OMK H26 H26 H 0 1 N N N 26.400 20.482 1.964 1.875 -0.790 -2.427 H26 OMK 45 OMK H27 H27 H 0 1 N N N 22.316 23.217 3.475 3.141 -4.314 1.005 H27 OMK 46 OMK H27A H27A H 0 0 N N N 21.846 23.499 1.765 4.761 -3.610 1.226 H27A OMK 47 OMK H27B H27B H 0 0 N N N 21.902 21.826 2.416 3.314 -2.657 1.633 H27B OMK 48 OMK H28 H28 H 0 1 N N N 23.824 24.654 1.134 5.415 -3.946 -1.087 H28 OMK 49 OMK H29 H29 H 0 1 N N N 22.582 20.691 6.818 0.017 -3.159 0.298 H29 OMK 50 OMK H29A H29A H 0 0 N N N 21.033 19.779 6.654 -0.127 -2.836 2.042 H29A OMK 51 OMK H30 H30 H 0 1 N N N 21.239 17.212 6.042 -1.855 -1.238 2.879 H30 OMK 52 OMK H30A H30A H 0 0 N N N 22.906 16.576 5.752 -2.943 -0.421 1.730 H30A OMK 53 OMK H31 H31 H 0 1 N N N 27.453 22.406 0.805 3.578 -1.497 -4.057 H31 OMK 54 OMK H32 H32 H 0 1 N N N 26.182 24.486 0.444 5.349 -3.069 -3.386 H32 OMK 55 OMK H33 H33 H 0 1 N N N 21.997 15.902 7.975 -4.104 -2.282 2.886 H33 OMK 56 OMK H33A H33A H 0 0 N N N 23.472 16.919 8.116 -3.960 -2.605 1.142 H33A OMK 57 OMK H34 H34 H 0 1 N N N 23.226 19.348 8.734 -2.232 -4.203 0.305 H34 OMK 58 OMK H34A H34A H 0 0 N N N 21.572 20.019 9.008 -1.145 -5.020 1.454 H34A OMK 59 OMK H35 H35 H 0 1 N N N 20.580 17.872 8.371 -2.105 -3.686 3.311 H35 OMK 60 OMK H35A H35A H 0 0 N N N 21.755 17.654 9.716 -3.370 -4.614 2.470 H35A OMK 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 OMK N1 C2 SING Y N 1 OMK N1 C4 SING Y N 2 OMK N1 C7 SING N N 3 OMK C2 N3 DOUB Y N 4 OMK C2 C12 SING Y N 5 OMK N3 C5 SING Y N 6 OMK C4 C5 DOUB Y N 7 OMK C4 C8 SING Y N 8 OMK C5 C10 SING Y N 9 OMK C6 C7 SING N N 10 OMK C6 N9 SING N N 11 OMK C6 O15 DOUB N N 12 OMK C7 C17 SING N N 13 OMK C8 C11 DOUB Y N 14 OMK N9 C14 SING N N 15 OMK C10 C13 DOUB Y N 16 OMK C11 C13 SING Y N 17 OMK C11 F20 SING N N 18 OMK C12 C18 DOUB Y N 19 OMK C12 C19 SING Y N 20 OMK C13 F21 SING N N 21 OMK C14 C16 DOUB Y N 22 OMK C14 C26 SING Y N 23 OMK C16 C27 SING N N 24 OMK C16 C28 SING Y N 25 OMK C17 C29 SING N N 26 OMK C17 C30 SING N N 27 OMK C18 C24 SING Y N 28 OMK C19 C23 DOUB Y N 29 OMK C22 C23 SING Y N 30 OMK C22 C24 DOUB Y N 31 OMK C22 CL25 SING N N 32 OMK C26 C31 DOUB Y N 33 OMK C28 C32 DOUB Y N 34 OMK C29 C34 SING N N 35 OMK C30 C33 SING N N 36 OMK C31 C32 SING Y N 37 OMK C33 C35 SING N N 38 OMK C34 C35 SING N N 39 OMK C7 H7 SING N N 40 OMK C8 H8 SING N N 41 OMK N9 HN9 SING N N 42 OMK C10 H10 SING N N 43 OMK C17 H17 SING N N 44 OMK C18 H18 SING N N 45 OMK C19 H19 SING N N 46 OMK C23 H23 SING N N 47 OMK C24 H24 SING N N 48 OMK C26 H26 SING N N 49 OMK C27 H27 SING N N 50 OMK C27 H27A SING N N 51 OMK C27 H27B SING N N 52 OMK C28 H28 SING N N 53 OMK C29 H29 SING N N 54 OMK C29 H29A SING N N 55 OMK C30 H30 SING N N 56 OMK C30 H30A SING N N 57 OMK C31 H31 SING N N 58 OMK C32 H32 SING N N 59 OMK C33 H33 SING N N 60 OMK C33 H33A SING N N 61 OMK C34 H34 SING N N 62 OMK C34 H34A SING N N 63 OMK C35 H35 SING N N 64 OMK C35 H35A 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 OMK SMILES ACDLabs 12.01 "Clc5ccc(c2nc1cc(F)c(F)cc1n2C(C(=O)Nc3ccccc3C)C4CCCCC4)cc5" OMK SMILES_CANONICAL CACTVS 3.370 "Cc1ccccc1NC(=O)[C@H](C2CCCCC2)n3c4cc(F)c(F)cc4nc3c5ccc(Cl)cc5" OMK SMILES CACTVS 3.370 "Cc1ccccc1NC(=O)[CH](C2CCCCC2)n3c4cc(F)c(F)cc4nc3c5ccc(Cl)cc5" OMK SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "Cc1ccccc1NC(=O)[C@H](C2CCCCC2)n3c4cc(c(cc4nc3c5ccc(cc5)Cl)F)F" OMK SMILES "OpenEye OEToolkits" 1.7.0 "Cc1ccccc1NC(=O)C(C2CCCCC2)n3c4cc(c(cc4nc3c5ccc(cc5)Cl)F)F" OMK InChI InChI 1.03 "InChI=1S/C28H26ClF2N3O/c1-17-7-5-6-10-23(17)33-28(35)26(18-8-3-2-4-9-18)34-25-16-22(31)21(30)15-24(25)32-27(34)19-11-13-20(29)14-12-19/h5-7,10-16,18,26H,2-4,8-9H2,1H3,(H,33,35)/t26-/m0/s1" OMK InChIKey InChI 1.03 LUMVOGPLODDMEP-SANMLTNESA-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 OMK "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexyl-N-(2-methylphenyl)ethanamide" OMK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-benzimidazol-1-yl]-2-cyclohexyl-N-(2-methylphenyl)ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site OMK "Create component" 2010-09-08 PDBJ OMK "Modify aromatic_flag" 2011-06-04 RCSB OMK "Modify descriptor" 2011-06-04 RCSB #