data_9KY # _chem_comp.id 9KY _chem_comp.name "(2S)-N,2-dicyclohexyl-2-{2-[4-(hydroxymethyl)phenyl]-1H-benzimidazol-1-yl}acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H35 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-05-19 _chem_comp.pdbx_modified_date 2017-06-30 _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 445.596 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9KY _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 5Q0L _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 9KY N3 N1 N 0 1 Y N N 12.930 15.710 -2.271 -1.464 -2.994 0.998 N3 9KY 1 9KY C4 C1 C 0 1 N N N 12.495 19.697 -4.466 0.300 0.785 0.261 C4 9KY 2 9KY C5 C2 C 0 1 N N S 13.289 18.418 -4.746 -0.783 0.172 -0.589 C5 9KY 3 9KY C6 C3 C 0 1 Y N N 11.478 16.811 -3.672 -2.625 -1.152 0.553 C6 9KY 4 9KY C7 C4 C 0 1 Y N N 11.604 15.816 -2.698 -2.691 -2.433 1.130 C7 9KY 5 9KY C13 C5 C 0 1 Y N N 16.013 16.282 -3.624 1.413 -1.657 -0.899 C13 9KY 6 9KY C15 C6 C 0 1 Y N N 16.739 18.073 -1.646 2.772 -3.681 0.425 C15 9KY 7 9KY C17 C7 C 0 1 Y N N 17.728 17.495 -2.421 3.416 -2.919 -0.534 C17 9KY 8 9KY C21 C8 C 0 1 N N N 19.170 17.845 -2.183 4.862 -3.189 -0.860 C21 9KY 9 9KY C22 C9 C 0 1 N N N 13.003 16.621 -6.593 -1.295 2.484 -1.386 C22 9KY 10 9KY C24 C10 C 0 1 N N N 12.779 21.972 -1.680 1.383 3.552 1.417 C24 9KY 11 9KY C26 C11 C 0 1 Y N N 9.134 16.380 -3.843 -4.926 -0.796 1.105 C26 9KY 12 9KY C28 C12 C 0 1 N N N 13.875 18.577 -8.668 -4.032 1.658 -2.025 C28 9KY 13 9KY C1 C13 C 0 1 Y N N 13.591 16.612 -2.976 -0.661 -2.158 0.387 C1 9KY 14 9KY N2 N2 N 0 1 Y N N 12.789 17.314 -3.842 -1.333 -1.003 0.091 N2 9KY 15 9KY O10 O1 O 0 1 N N N 11.903 20.303 -5.347 0.482 0.385 1.392 O10 9KY 16 9KY N8 N3 N 0 1 N N N 12.515 20.080 -3.188 1.067 1.776 -0.235 N8 9KY 17 9KY C14 C14 C 0 1 N N N 11.844 21.260 -2.656 2.058 2.433 0.621 C14 9KY 18 9KY C31 C15 C 0 1 N N N 12.099 23.162 -1.022 2.418 4.239 2.310 C31 9KY 19 9KY C32 C16 C 0 1 N N N 10.823 22.742 -0.313 3.530 4.830 1.441 C32 9KY 20 9KY C30 C17 C 0 1 N N N 9.860 22.056 -1.296 4.205 3.711 0.646 C30 9KY 21 9KY C25 C18 C 0 1 N N N 10.531 20.858 -1.972 3.170 3.024 -0.248 C25 9KY 22 9KY C11 C19 C 0 1 N N N 13.619 17.962 -6.197 -1.895 1.198 -0.814 C11 9KY 23 9KY C29 C20 C 0 1 N N N 13.595 16.115 -7.921 -2.408 3.510 -1.611 C29 9KY 24 9KY C33 C21 C 0 1 N N N 13.381 17.124 -9.060 -3.432 2.944 -2.596 C33 9KY 25 9KY C23 C22 C 0 1 N N N 13.320 19.017 -7.270 -2.920 0.632 -1.800 C23 9KY 26 9KY C19 C23 C 0 1 Y N N 10.478 15.097 -2.293 -3.894 -2.873 1.691 C19 9KY 27 9KY C27 C24 C 0 1 Y N N 9.249 15.390 -2.874 -4.991 -2.060 1.674 C27 9KY 28 9KY C18 C25 C 0 1 Y N N 10.255 17.114 -4.262 -3.751 -0.340 0.547 C18 9KY 29 9KY C9 C26 C 0 1 Y N N 15.029 16.863 -2.834 0.758 -2.423 0.067 C9 9KY 30 9KY C12 C27 C 0 1 Y N N 15.412 17.767 -1.846 1.448 -3.439 0.729 C12 9KY 31 9KY C16 C28 C 0 1 Y N N 17.350 16.595 -3.415 2.737 -1.910 -1.194 C16 9KY 32 9KY O20 O2 O 0 1 N N N 19.991 17.554 -3.296 4.940 -4.150 -1.915 O20 9KY 33 9KY H1 H1 H 0 1 N N N 14.282 18.649 -4.333 -0.365 -0.127 -1.550 H1 9KY 34 9KY H2 H2 H 0 1 N N N 15.738 15.586 -4.402 0.883 -0.872 -1.418 H2 9KY 35 9KY H3 H3 H 0 1 N N N 17.012 18.775 -0.872 3.307 -4.468 0.936 H3 9KY 36 9KY H4 H4 H 0 1 N N N 19.533 17.271 -1.318 5.342 -2.263 -1.176 H4 9KY 37 9KY H5 H5 H 0 1 N N N 19.240 18.921 -1.965 5.368 -3.577 0.023 H5 9KY 38 9KY H6 H6 H 0 1 N N N 11.916 16.744 -6.707 -0.566 2.888 -0.683 H6 9KY 39 9KY H7 H7 H 0 1 N N N 13.208 15.883 -5.803 -0.805 2.266 -2.334 H7 9KY 40 9KY H8 H8 H 0 1 N N N 13.089 21.261 -0.900 0.956 4.281 0.728 H8 9KY 41 9KY H9 H9 H 0 1 N N N 13.665 22.325 -2.228 0.591 3.131 2.036 H9 9KY 42 9KY H10 H10 H 0 1 N N N 8.168 16.588 -4.280 -5.803 -0.165 1.100 H10 9KY 43 9KY H11 H11 H 0 1 N N N 14.974 18.583 -8.634 -4.523 1.876 -1.076 H11 9KY 44 9KY H12 H12 H 0 1 N N N 13.528 19.290 -9.430 -4.762 1.254 -2.727 H12 9KY 45 9KY H13 H13 H 0 1 N N N 13.030 19.514 -2.545 0.963 2.054 -1.158 H13 9KY 46 9KY H14 H14 H 0 1 N N N 11.609 21.950 -3.480 2.484 1.704 1.310 H14 9KY 47 9KY H15 H15 H 0 1 N N N 12.787 23.608 -0.289 1.937 5.036 2.877 H15 9KY 48 9KY H16 H16 H 0 1 N N N 11.853 23.906 -1.794 2.844 3.509 2.999 H16 9KY 49 9KY H17 H17 H 0 1 N N N 10.335 23.632 0.110 3.103 5.559 0.753 H17 9KY 50 9KY H18 H18 H 0 1 N N N 11.073 22.041 0.497 4.267 5.319 2.078 H18 9KY 51 9KY H19 H19 H 0 1 N N N 9.555 22.780 -2.066 4.997 4.132 0.027 H19 9KY 52 9KY H20 H20 H 0 1 N N N 8.972 21.709 -0.747 4.631 2.982 1.335 H20 9KY 53 9KY H21 H21 H 0 1 N N N 9.847 20.445 -2.727 3.651 2.227 -0.814 H21 9KY 54 9KY H22 H22 H 0 1 N N N 10.744 20.092 -1.212 2.744 3.754 -0.937 H22 9KY 55 9KY H23 H23 H 0 1 N N N 14.708 17.812 -6.219 -2.386 1.416 0.134 H23 9KY 56 9KY H24 H24 H 0 1 N N N 13.108 15.166 -8.190 -2.898 3.728 -0.662 H24 9KY 57 9KY H25 H25 H 0 1 N N N 14.674 15.949 -7.790 -1.980 4.427 -2.018 H25 9KY 58 9KY H26 H26 H 0 1 N N N 12.308 17.166 -9.300 -2.941 2.726 -3.545 H26 9KY 59 9KY H27 H27 H 0 1 N N N 13.941 16.785 -9.944 -4.225 3.675 -2.757 H27 9KY 60 9KY H28 H28 H 0 1 N N N 13.792 19.967 -6.980 -3.347 -0.284 -1.393 H28 9KY 61 9KY H29 H29 H 0 1 N N N 12.231 19.155 -7.344 -2.429 0.414 -2.749 H29 9KY 62 9KY H30 H30 H 0 1 N N N 10.560 14.326 -1.541 -3.955 -3.855 2.137 H30 9KY 63 9KY H31 H31 H 0 1 N N N 8.371 14.840 -2.568 -5.918 -2.404 2.109 H31 9KY 64 9KY H32 H32 H 0 1 N N N 10.171 17.885 -5.014 -3.707 0.645 0.105 H32 9KY 65 9KY H33 H33 H 0 1 N N N 14.658 18.234 -1.229 0.947 -4.035 1.477 H33 9KY 66 9KY H34 H34 H 0 1 N N N 18.107 16.134 -4.032 3.245 -1.318 -1.941 H34 9KY 67 9KY H35 H35 H 0 1 N N N 20.889 17.792 -3.098 5.844 -4.372 -2.178 H35 9KY 68 # 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 9KY C33 C28 SING N N 1 9KY C33 C29 SING N N 2 9KY C28 C23 SING N N 3 9KY C29 C22 SING N N 4 9KY C23 C11 SING N N 5 9KY C22 C11 SING N N 6 9KY C11 C5 SING N N 7 9KY O10 C4 DOUB N N 8 9KY C5 C4 SING N N 9 9KY C5 N2 SING N N 10 9KY C4 N8 SING N N 11 9KY C18 C26 DOUB Y N 12 9KY C18 C6 SING Y N 13 9KY C26 C27 SING Y N 14 9KY N2 C6 SING Y N 15 9KY N2 C1 SING Y N 16 9KY C6 C7 DOUB Y N 17 9KY C13 C16 DOUB Y N 18 9KY C13 C9 SING Y N 19 9KY C16 C17 SING Y N 20 9KY O20 C21 SING N N 21 9KY N8 C14 SING N N 22 9KY C1 C9 SING N N 23 9KY C1 N3 DOUB Y N 24 9KY C27 C19 DOUB Y N 25 9KY C9 C12 DOUB Y N 26 9KY C7 C19 SING Y N 27 9KY C7 N3 SING Y N 28 9KY C14 C25 SING N N 29 9KY C14 C24 SING N N 30 9KY C17 C21 SING N N 31 9KY C17 C15 DOUB Y N 32 9KY C25 C30 SING N N 33 9KY C12 C15 SING Y N 34 9KY C24 C31 SING N N 35 9KY C30 C32 SING N N 36 9KY C31 C32 SING N N 37 9KY C5 H1 SING N N 38 9KY C13 H2 SING N N 39 9KY C15 H3 SING N N 40 9KY C21 H4 SING N N 41 9KY C21 H5 SING N N 42 9KY C22 H6 SING N N 43 9KY C22 H7 SING N N 44 9KY C24 H8 SING N N 45 9KY C24 H9 SING N N 46 9KY C26 H10 SING N N 47 9KY C28 H11 SING N N 48 9KY C28 H12 SING N N 49 9KY N8 H13 SING N N 50 9KY C14 H14 SING N N 51 9KY C31 H15 SING N N 52 9KY C31 H16 SING N N 53 9KY C32 H17 SING N N 54 9KY C32 H18 SING N N 55 9KY C30 H19 SING N N 56 9KY C30 H20 SING N N 57 9KY C25 H21 SING N N 58 9KY C25 H22 SING N N 59 9KY C11 H23 SING N N 60 9KY C29 H24 SING N N 61 9KY C29 H25 SING N N 62 9KY C33 H26 SING N N 63 9KY C33 H27 SING N N 64 9KY C23 H28 SING N N 65 9KY C23 H29 SING N N 66 9KY C19 H30 SING N N 67 9KY C27 H31 SING N N 68 9KY C18 H32 SING N N 69 9KY C12 H33 SING N N 70 9KY C16 H34 SING N N 71 9KY O20 H35 SING N N 72 # 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 9KY SMILES ACDLabs 12.01 "n3c5c(n(C(C(NC1CCCCC1)=O)C2CCCCC2)c3c4ccc(cc4)CO)cccc5" 9KY InChI InChI 1.03 "InChI=1S/C28H35N3O2/c32-19-20-15-17-22(18-16-20)27-30-24-13-7-8-14-25(24)31(27)26(21-9-3-1-4-10-21)28(33)29-23-11-5-2-6-12-23/h7-8,13-18,21,23,26,32H,1-6,9-12,19H2,(H,29,33)/t26-/m0/s1" 9KY InChIKey InChI 1.03 VNQAIQZVCULCDE-SANMLTNESA-N 9KY SMILES_CANONICAL CACTVS 3.385 "OCc1ccc(cc1)c2nc3ccccc3n2[C@@H](C4CCCCC4)C(=O)NC5CCCCC5" 9KY SMILES CACTVS 3.385 "OCc1ccc(cc1)c2nc3ccccc3n2[CH](C4CCCCC4)C(=O)NC5CCCCC5" 9KY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)nc(n2[C@@H](C3CCCCC3)C(=O)NC4CCCCC4)c5ccc(cc5)CO" 9KY SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)nc(n2C(C3CCCCC3)C(=O)NC4CCCCC4)c5ccc(cc5)CO" # 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 9KY "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-N,2-dicyclohexyl-2-{2-[4-(hydroxymethyl)phenyl]-1H-benzimidazol-1-yl}acetamide" 9KY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-~{N},2-dicyclohexyl-2-[2-[4-(hydroxymethyl)phenyl]benzimidazol-1-yl]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 9KY "Create component" 2017-05-19 RCSB 9KY "Initial release" 2017-07-05 RCSB #