data_OKI # _chem_comp.id OKI _chem_comp.name "(2S)-2-[2-(4-chlorophenyl)-1H-benzimidazol-1-yl]-N,2-dicyclohexylethanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H32 Cl N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-09-06 _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 450.015 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OKI _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 3OKI _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 OKI C1 C1 C 0 1 Y N N 12.426 54.103 42.053 0.798 2.026 0.182 C1 OKI 1 OKI N2 N2 N 0 1 Y N N 12.936 53.361 43.154 1.514 0.865 0.062 N2 OKI 2 OKI N3 N3 N 0 1 Y N N 11.863 53.320 41.110 1.553 2.960 0.707 N3 OKI 3 OKI C4 C4 C 0 1 N N N 15.026 53.352 44.443 -0.037 -0.965 0.431 C4 OKI 4 OKI C5 C5 C 0 1 N N S 13.577 53.907 44.316 1.025 -0.405 -0.480 C5 OKI 5 OKI C6 C6 C 0 1 Y N N 12.664 52.010 42.876 2.783 1.116 0.545 C6 OKI 6 OKI C7 C7 C 0 1 Y N N 11.988 52.000 41.590 2.789 2.461 0.953 C7 OKI 7 OKI N8 N8 N 0 1 N N N 15.852 53.607 43.380 -1.041 -1.706 -0.078 N8 OKI 8 OKI C9 C9 C 0 1 Y N N 12.539 55.564 41.976 -0.613 2.201 -0.224 C9 OKI 9 OKI O10 O10 O 0 1 N N N 15.415 52.730 45.448 0.011 -0.747 1.624 O10 OKI 10 OKI C11 C11 C 0 1 N N N 12.828 53.674 45.646 2.186 -1.398 -0.579 C11 OKI 11 OKI C12 C12 C 0 1 Y N N 13.715 56.156 41.500 -1.445 3.064 0.490 C12 OKI 12 OKI C13 C13 C 0 1 Y N N 11.470 56.366 42.393 -1.116 1.508 -1.326 C13 OKI 13 OKI C14 C14 C 0 1 Y N N 12.754 58.336 41.846 -3.255 2.530 -0.985 C14 OKI 14 OKI C15 C15 C 0 1 N N N 17.195 53.075 43.262 -2.009 -2.342 0.817 C15 OKI 15 OKI C16 C16 C 0 1 Y N N 13.827 57.542 41.430 -2.760 3.224 0.106 C16 OKI 16 OKI C17 C17 C 0 1 Y N N 11.575 57.755 42.327 -2.433 1.675 -1.701 C17 OKI 17 OKI CL18 CL18 CL 0 0 N N N 12.888 60.025 41.765 -4.912 2.736 -1.463 CL18 OKI 18 OKI C19 C19 C 0 1 Y N N 12.916 50.822 43.578 3.931 0.348 0.681 C19 OKI 19 OKI C20 C20 C 0 1 Y N N 11.580 50.776 41.034 3.956 3.010 1.495 C20 OKI 20 OKI C21 C21 C 0 1 N N N 11.325 53.607 45.427 3.191 -0.904 -1.621 C21 OKI 21 OKI C22 C22 C 0 1 N N N 13.185 54.789 46.618 1.650 -2.769 -0.997 C22 OKI 22 OKI C23 C23 C 0 1 N N N 18.039 53.865 42.244 -2.619 -3.562 0.125 C23 OKI 23 OKI C24 C24 C 0 1 N N N 17.186 51.603 42.805 -3.117 -1.345 1.162 C24 OKI 24 OKI C25 C25 C 0 1 Y N N 12.496 49.636 42.997 5.071 0.911 1.217 C25 OKI 25 OKI C26 C26 C 0 1 Y N N 11.842 49.618 41.751 5.076 2.239 1.621 C26 OKI 26 OKI C27 C27 C 0 1 N N N 12.457 54.588 47.930 2.811 -3.761 -1.097 C27 OKI 27 OKI C28 C28 C 0 1 N N N 10.571 53.486 46.735 4.352 -1.896 -1.721 C28 OKI 28 OKI C29 C29 C 0 1 N N N 18.595 51.043 42.751 -4.129 -2.009 2.098 C29 OKI 29 OKI C30 C30 C 0 1 N N N 19.457 53.337 42.218 -3.631 -4.227 1.061 C30 OKI 30 OKI C31 C31 C 0 1 N N N 10.960 54.566 47.720 3.816 -3.267 -2.139 C31 OKI 31 OKI C32 C32 C 0 1 N N N 19.468 51.872 41.832 -4.739 -3.230 1.405 C32 OKI 32 OKI H5 H5 H 0 1 N N N 13.578 54.995 44.153 0.603 -0.240 -1.471 H5 OKI 33 OKI HN8 HN8 H 0 1 N N N 15.509 54.192 42.645 -1.121 -1.818 -1.038 HN8 OKI 34 OKI H11 H11 H 0 1 N N N 13.138 52.707 46.068 2.678 -1.480 0.390 H11 OKI 35 OKI H12 H12 H 0 1 N N N 14.540 55.534 41.185 -1.061 3.606 1.341 H12 OKI 36 OKI H13 H13 H 0 1 N N N 10.565 55.909 42.765 -0.475 0.842 -1.885 H13 OKI 37 OKI H15 H15 H 0 1 N N N 17.636 53.161 44.266 -1.507 -2.657 1.732 H15 OKI 38 OKI H16 H16 H 0 1 N N N 14.732 57.999 41.059 -3.406 3.891 0.658 H16 OKI 39 OKI H17 H17 H 0 1 N N N 10.752 58.378 42.645 -2.823 1.140 -2.553 H17 OKI 40 OKI H19 H19 H 0 1 N N N 13.418 50.831 44.534 3.933 -0.686 0.370 H19 OKI 41 OKI H20 H20 H 0 1 N N N 11.078 50.738 40.078 3.972 4.043 1.811 H20 OKI 42 OKI H21 H21 H 0 1 N N N 11.001 54.526 44.917 2.699 -0.822 -2.591 H21 OKI 43 OKI H21A H21A H 0 0 N N N 11.098 52.728 44.806 3.573 0.073 -1.324 H21A OKI 44 OKI H22 H22 H 0 1 N N N 14.270 54.779 46.800 0.934 -3.121 -0.255 H22 OKI 45 OKI H22A H22A H 0 0 N N N 12.891 55.756 46.184 1.158 -2.687 -1.966 H22A OKI 46 OKI H23 H23 H 0 1 N N N 17.594 53.757 41.244 -3.122 -3.248 -0.789 H23 OKI 47 OKI H23A H23A H 0 0 N N N 18.053 54.927 42.532 -1.830 -4.273 -0.121 H23A OKI 48 OKI H24 H24 H 0 1 N N N 16.593 51.011 43.517 -2.683 -0.475 1.655 H24 OKI 49 OKI H24A H24A H 0 0 N N N 16.738 51.543 41.802 -3.620 -1.030 0.248 H24A OKI 50 OKI H25 H25 H 0 1 N N N 12.675 48.704 43.512 5.965 0.315 1.323 H25 OKI 51 OKI H26 H26 H 0 1 N N N 11.533 48.669 41.338 5.975 2.667 2.039 H26 OKI 52 OKI H27 H27 H 0 1 N N N 12.771 53.630 48.370 3.303 -3.843 -0.127 H27 OKI 53 OKI H27A H27A H 0 0 N N N 12.711 55.414 48.610 2.429 -4.737 -1.394 H27A OKI 54 OKI H28 H28 H 0 1 N N N 9.494 53.572 46.528 5.068 -1.544 -2.463 H28 OKI 55 OKI H28A H28A H 0 0 N N N 10.798 52.506 47.181 4.844 -1.978 -0.752 H28A OKI 56 OKI H29 H29 H 0 1 N N N 19.025 51.056 43.763 -3.626 -2.324 3.012 H29 OKI 57 OKI H29A H29A H 0 0 N N N 18.556 50.010 42.374 -4.918 -1.299 2.343 H29A OKI 58 OKI H30 H30 H 0 1 N N N 20.042 53.909 41.482 -4.065 -5.097 0.567 H30 OKI 59 OKI H30A H30A H 0 0 N N N 19.903 53.451 43.217 -3.128 -4.542 1.975 H30A OKI 60 OKI H31 H31 H 0 1 N N N 10.466 54.368 48.683 4.643 -3.973 -2.210 H31 OKI 61 OKI H31A H31A H 0 0 N N N 10.639 55.542 47.327 3.324 -3.185 -3.108 H31A OKI 62 OKI H32 H32 H 0 1 N N N 20.501 51.498 41.894 -5.460 -3.703 2.072 H32 OKI 63 OKI H32A H32A H 0 0 N N N 19.090 51.775 40.804 -5.242 -2.915 0.491 H32A OKI 64 # 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 OKI C1 N2 SING Y N 1 OKI C1 N3 DOUB Y N 2 OKI C1 C9 SING Y N 3 OKI N2 C5 SING N N 4 OKI N2 C6 SING Y N 5 OKI N3 C7 SING Y N 6 OKI C4 C5 SING N N 7 OKI C4 N8 SING N N 8 OKI C4 O10 DOUB N N 9 OKI C5 C11 SING N N 10 OKI C6 C7 DOUB Y N 11 OKI C6 C19 SING Y N 12 OKI C7 C20 SING Y N 13 OKI N8 C15 SING N N 14 OKI C9 C12 DOUB Y N 15 OKI C9 C13 SING Y N 16 OKI C11 C21 SING N N 17 OKI C11 C22 SING N N 18 OKI C12 C16 SING Y N 19 OKI C13 C17 DOUB Y N 20 OKI C14 C16 DOUB Y N 21 OKI C14 C17 SING Y N 22 OKI C14 CL18 SING N N 23 OKI C15 C23 SING N N 24 OKI C15 C24 SING N N 25 OKI C19 C25 DOUB Y N 26 OKI C20 C26 DOUB Y N 27 OKI C21 C28 SING N N 28 OKI C22 C27 SING N N 29 OKI C23 C30 SING N N 30 OKI C24 C29 SING N N 31 OKI C25 C26 SING Y N 32 OKI C27 C31 SING N N 33 OKI C28 C31 SING N N 34 OKI C29 C32 SING N N 35 OKI C30 C32 SING N N 36 OKI C5 H5 SING N N 37 OKI N8 HN8 SING N N 38 OKI C11 H11 SING N N 39 OKI C12 H12 SING N N 40 OKI C13 H13 SING N N 41 OKI C15 H15 SING N N 42 OKI C16 H16 SING N N 43 OKI C17 H17 SING N N 44 OKI C19 H19 SING N N 45 OKI C20 H20 SING N N 46 OKI C21 H21 SING N N 47 OKI C21 H21A SING N N 48 OKI C22 H22 SING N N 49 OKI C22 H22A SING N N 50 OKI C23 H23 SING N N 51 OKI C23 H23A SING N N 52 OKI C24 H24 SING N N 53 OKI C24 H24A SING N N 54 OKI C25 H25 SING N N 55 OKI C26 H26 SING N N 56 OKI C27 H27 SING N N 57 OKI C27 H27A SING N N 58 OKI C28 H28 SING N N 59 OKI C28 H28A SING N N 60 OKI C29 H29 SING N N 61 OKI C29 H29A SING N N 62 OKI C30 H30 SING N N 63 OKI C30 H30A SING N N 64 OKI C31 H31 SING N N 65 OKI C31 H31A SING N N 66 OKI C32 H32 SING N N 67 OKI C32 H32A SING N N 68 # 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 OKI SMILES ACDLabs 12.01 "Clc5ccc(c2nc1ccccc1n2C(C(=O)NC3CCCCC3)C4CCCCC4)cc5" OKI SMILES_CANONICAL CACTVS 3.370 "Clc1ccc(cc1)c2nc3ccccc3n2[C@@H](C4CCCCC4)C(=O)NC5CCCCC5" OKI SMILES CACTVS 3.370 "Clc1ccc(cc1)c2nc3ccccc3n2[CH](C4CCCCC4)C(=O)NC5CCCCC5" OKI SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc2c(c1)nc(n2[C@@H](C3CCCCC3)C(=O)NC4CCCCC4)c5ccc(cc5)Cl" OKI SMILES "OpenEye OEToolkits" 1.7.0 "c1ccc2c(c1)nc(n2C(C3CCCCC3)C(=O)NC4CCCCC4)c5ccc(cc5)Cl" OKI InChI InChI 1.03 "InChI=1S/C27H32ClN3O/c28-21-17-15-20(16-18-21)26-30-23-13-7-8-14-24(23)31(26)25(19-9-3-1-4-10-19)27(32)29-22-11-5-2-6-12-22/h7-8,13-19,22,25H,1-6,9-12H2,(H,29,32)/t25-/m0/s1" OKI InChIKey InChI 1.03 DZGNRZLPMHOISU-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 OKI "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-2-[2-(4-chlorophenyl)-1H-benzimidazol-1-yl]-N,2-dicyclohexylethanamide" OKI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2S)-2-[2-(4-chlorophenyl)benzimidazol-1-yl]-N,2-dicyclohexyl-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 OKI "Create component" 2010-09-06 PDBJ OKI "Modify aromatic_flag" 2011-06-04 RCSB OKI "Modify descriptor" 2011-06-04 RCSB #