data_9KV # _chem_comp.id 9KV _chem_comp.name "(2S)-N,2-dicyclohexyl-2-[2-(5-phenylthiophen-2-yl)-1H-benzimidazol-1-yl]acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C31 H35 N3 O S" _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 497.694 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9KV _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 5Q0J _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 9KV N3 N1 N 0 1 Y N N 13.076 25.926 2.307 -2.967 -1.663 -1.750 N3 9KV 1 9KV C4 C1 C 0 1 Y N N 15.136 24.676 2.805 -0.568 -1.588 -1.155 C4 9KV 2 9KV C5 C2 C 0 1 N N N 12.639 21.904 4.403 -0.447 1.267 -0.119 C5 9KV 3 9KV C7 C3 C 0 1 N N S 13.367 23.219 4.733 -1.625 0.699 0.630 C7 9KV 4 9KV C8 C4 C 0 1 Y N N 11.650 24.883 3.762 -3.790 -0.027 -0.488 C8 9KV 5 9KV C10 C5 C 0 1 Y N N 11.768 25.872 2.801 -4.115 -1.017 -1.434 C10 9KV 6 9KV C15 C6 C 0 1 Y N N 18.532 22.991 1.651 3.314 -2.213 -0.582 C15 9KV 7 9KV C17 C7 C 0 1 N N N 11.753 20.468 2.609 1.372 2.875 -0.326 C17 9KV 8 9KV C20 C8 C 0 1 Y N N 19.828 23.512 1.657 3.834 -1.524 0.515 C20 9KV 9 9KV C21 C9 C 0 1 Y N N 18.332 21.722 1.121 4.150 -3.028 -1.347 C21 9KV 10 9KV C22 C10 C 0 1 N N N 13.765 25.067 6.428 -2.307 -0.567 2.672 C22 9KV 11 9KV C24 C11 C 0 1 N N N 12.738 19.684 1.741 2.459 3.394 0.617 C24 9KV 12 9KV C26 C12 C 0 1 Y N N 9.361 25.383 4.058 -6.087 0.644 -0.404 C26 9KV 13 9KV C28 C13 C 0 1 Y N N 19.393 20.992 0.607 5.484 -3.148 -1.015 C28 9KV 14 9KV C1 C14 C 0 1 Y N N 13.719 24.989 2.981 -1.967 -1.145 -1.072 C1 9KV 15 9KV C16 C15 C 0 1 N N N 13.311 23.620 6.224 -1.124 -0.158 1.793 C16 9KV 16 9KV C18 C16 C 0 1 Y N N 10.466 24.618 4.405 -4.783 0.797 0.020 C18 9KV 17 9KV C19 C17 C 0 1 Y N N 10.660 26.635 2.453 -5.442 -1.158 -1.852 C19 9KV 18 9KV C23 C18 C 0 1 N N N 14.179 22.701 7.080 -0.124 0.646 2.626 C23 9KV 19 9KV C25 C19 C 0 1 N N N 10.509 20.821 1.817 0.766 4.048 -1.100 C25 9KV 20 9KV C27 C20 C 0 1 Y N N 9.453 26.376 3.097 -6.413 -0.330 -1.337 C27 9KV 21 9KV C30 C21 C 0 1 N N N 14.084 23.067 8.567 0.377 -0.211 3.790 C30 9KV 22 9KV C31 C22 C 0 1 N N N 13.736 25.488 7.947 -1.806 -1.425 3.836 C31 9KV 23 9KV C32 C23 C 0 1 N N N 9.861 19.566 1.240 1.860 4.741 -1.916 C32 9KV 24 9KV C33 C24 C 0 1 N N N 12.077 18.456 1.062 3.553 4.087 -0.198 C33 9KV 25 9KV C35 C25 C 0 1 N N N 10.825 18.827 0.332 2.947 5.260 -0.972 C35 9KV 26 9KV C36 C26 C 0 1 N N N 14.511 24.515 8.822 -0.806 -0.620 4.669 C36 9KV 27 9KV N13 N2 N 0 1 N N N 12.421 21.668 3.109 0.324 2.212 0.454 N13 9KV 28 9KV N2 N3 N 0 1 Y N N 12.935 24.322 3.864 -2.427 -0.127 -0.276 N2 9KV 29 9KV O14 O1 O 0 1 N N N 12.294 21.140 5.280 -0.193 0.874 -1.238 O14 9KV 30 9KV C11 C27 C 0 1 Y N N 16.191 25.347 3.388 -0.068 -2.438 -2.098 C11 9KV 31 9KV C12 C28 C 0 1 Y N N 17.453 24.836 3.047 1.270 -2.708 -1.973 C12 9KV 32 9KV C29 C29 C 0 1 Y N N 20.885 22.773 1.140 5.171 -1.649 0.833 C29 9KV 33 9KV C34 C30 C 0 1 Y N N 20.668 21.517 0.616 5.993 -2.462 0.073 C34 9KV 34 9KV C9 C31 C 0 1 Y N N 17.403 23.768 2.199 1.883 -2.084 -0.929 C9 9KV 35 9KV S6 S1 S 0 1 Y N N 15.728 23.376 1.807 0.716 -1.099 -0.059 S6 9KV 36 9KV H1 H1 H 0 1 N N N 14.429 23.039 4.510 -2.237 1.514 1.016 H1 9KV 37 9KV H2 H2 H 0 1 N N N 11.459 19.835 3.459 1.808 2.164 -1.028 H2 9KV 38 9KV H3 H3 H 0 1 N N N 20.010 24.495 2.066 3.192 -0.895 1.113 H3 9KV 39 9KV H4 H4 H 0 1 N N N 17.338 21.299 1.109 3.754 -3.564 -2.197 H4 9KV 40 9KV H5 H5 H 0 1 N N N 14.792 25.173 6.050 -2.795 0.326 3.063 H5 9KV 41 9KV H6 H6 H 0 1 N N N 13.096 25.732 5.863 -3.020 -1.140 2.079 H6 9KV 42 9KV H7 H7 H 0 1 N N N 13.567 19.334 2.374 2.023 4.106 1.318 H7 9KV 43 9KV H8 H8 H 0 1 N N N 13.130 20.352 0.960 2.891 2.559 1.168 H8 9KV 44 9KV H9 H9 H 0 1 N N N 8.414 25.201 4.545 -6.859 1.286 -0.007 H9 9KV 45 9KV H10 H10 H 0 1 N N N 19.220 20.008 0.198 6.131 -3.781 -1.604 H10 9KV 46 9KV H11 H11 H 0 1 N N N 12.269 23.532 6.565 -0.636 -1.051 1.403 H11 9KV 47 9KV H12 H12 H 0 1 N N N 10.397 23.843 5.154 -4.536 1.558 0.746 H12 9KV 48 9KV H13 H13 H 0 1 N N N 10.733 27.408 1.703 -5.703 -1.914 -2.578 H13 9KV 49 9KV H14 H14 H 0 1 N N N 13.842 21.663 6.945 0.720 0.938 2.000 H14 9KV 50 9KV H15 H15 H 0 1 N N N 15.226 22.792 6.755 -0.612 1.539 3.017 H15 9KV 51 9KV H16 H16 H 0 1 N N N 10.785 21.496 0.993 -0.009 3.678 -1.772 H16 9KV 52 9KV H17 H17 H 0 1 N N N 9.791 21.326 2.480 0.329 4.759 -0.399 H17 9KV 53 9KV H18 H18 H 0 1 N N N 8.578 26.956 2.844 -7.437 -0.440 -1.660 H18 9KV 54 9KV H19 H19 H 0 1 N N N 13.044 22.938 8.900 0.865 -1.104 3.400 H19 9KV 55 9KV H20 H20 H 0 1 N N N 14.739 22.396 9.142 1.090 0.362 4.383 H20 9KV 56 9KV H21 H21 H 0 1 N N N 14.182 26.489 8.047 -2.649 -1.716 4.463 H21 9KV 57 9KV H22 H22 H 0 1 N N N 12.691 25.517 8.288 -1.318 -2.318 3.446 H22 9KV 58 9KV H23 H23 H 0 1 N N N 8.971 19.854 0.662 2.296 4.029 -2.617 H23 9KV 59 9KV H24 H24 H 0 1 N N N 9.563 18.903 2.065 1.428 5.576 -2.467 H24 9KV 60 9KV H25 H25 H 0 1 N N N 11.831 17.713 1.834 4.328 4.457 0.474 H25 9KV 61 9KV H26 H26 H 0 1 N N N 12.789 18.019 0.347 3.989 3.375 -0.900 H26 9KV 62 9KV H27 H27 H 0 1 N N N 11.084 19.474 -0.519 3.727 5.753 -1.553 H27 9KV 63 9KV H28 H28 H 0 1 N N N 10.340 17.911 -0.037 2.511 5.971 -0.271 H28 9KV 64 9KV H29 H29 H 0 1 N N N 15.584 24.615 8.603 -0.449 -1.231 5.498 H29 9KV 65 9KV H30 H30 H 0 1 N N N 14.328 24.761 9.878 -1.294 0.273 5.060 H30 9KV 66 9KV H31 H31 H 0 1 N N N 12.731 22.348 2.445 0.186 2.453 1.383 H31 9KV 67 9KV H32 H32 H 0 1 N N N 16.058 26.191 4.049 -0.678 -2.864 -2.880 H32 9KV 68 9KV H33 H33 H 0 1 N N N 18.378 25.250 3.421 1.798 -3.364 -2.650 H33 9KV 69 9KV H34 H34 H 0 1 N N N 21.883 23.186 1.149 5.575 -1.116 1.681 H34 9KV 70 9KV H35 H35 H 0 1 N N N 21.493 20.947 0.214 7.038 -2.560 0.329 H35 9KV 71 # 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 9KV C35 C33 SING N N 1 9KV C35 C32 SING N N 2 9KV C28 C34 DOUB Y N 3 9KV C28 C21 SING Y N 4 9KV C34 C29 SING Y N 5 9KV C33 C24 SING N N 6 9KV C21 C15 DOUB Y N 7 9KV C29 C20 DOUB Y N 8 9KV C32 C25 SING N N 9 9KV C15 C20 SING Y N 10 9KV C15 C9 SING N N 11 9KV C24 C17 SING N N 12 9KV S6 C9 SING Y N 13 9KV S6 C4 SING Y N 14 9KV C25 C17 SING N N 15 9KV C9 C12 DOUB Y N 16 9KV N3 C10 SING Y N 17 9KV N3 C1 DOUB Y N 18 9KV C19 C10 DOUB Y N 19 9KV C19 C27 SING Y N 20 9KV C17 N13 SING N N 21 9KV C10 C8 SING Y N 22 9KV C4 C1 SING N N 23 9KV C4 C11 DOUB Y N 24 9KV C1 N2 SING Y N 25 9KV C12 C11 SING Y N 26 9KV C27 C26 DOUB Y N 27 9KV N13 C5 SING N N 28 9KV C8 N2 SING Y N 29 9KV C8 C18 DOUB Y N 30 9KV N2 C7 SING N N 31 9KV C26 C18 SING Y N 32 9KV C5 C7 SING N N 33 9KV C5 O14 DOUB N N 34 9KV C7 C16 SING N N 35 9KV C16 C22 SING N N 36 9KV C16 C23 SING N N 37 9KV C22 C31 SING N N 38 9KV C23 C30 SING N N 39 9KV C31 C36 SING N N 40 9KV C30 C36 SING N N 41 9KV C7 H1 SING N N 42 9KV C17 H2 SING N N 43 9KV C20 H3 SING N N 44 9KV C21 H4 SING N N 45 9KV C22 H5 SING N N 46 9KV C22 H6 SING N N 47 9KV C24 H7 SING N N 48 9KV C24 H8 SING N N 49 9KV C26 H9 SING N N 50 9KV C28 H10 SING N N 51 9KV C16 H11 SING N N 52 9KV C18 H12 SING N N 53 9KV C19 H13 SING N N 54 9KV C23 H14 SING N N 55 9KV C23 H15 SING N N 56 9KV C25 H16 SING N N 57 9KV C25 H17 SING N N 58 9KV C27 H18 SING N N 59 9KV C30 H19 SING N N 60 9KV C30 H20 SING N N 61 9KV C31 H21 SING N N 62 9KV C31 H22 SING N N 63 9KV C32 H23 SING N N 64 9KV C32 H24 SING N N 65 9KV C33 H25 SING N N 66 9KV C33 H26 SING N N 67 9KV C35 H27 SING N N 68 9KV C35 H28 SING N N 69 9KV C36 H29 SING N N 70 9KV C36 H30 SING N N 71 9KV N13 H31 SING N N 72 9KV C11 H32 SING N N 73 9KV C12 H33 SING N N 74 9KV C29 H34 SING N N 75 9KV C34 H35 SING N N 76 # 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 9KV SMILES ACDLabs 12.01 "n3c6c(n(C(C(=O)NC1CCCCC1)C2CCCCC2)c3c5ccc(c4ccccc4)s5)cccc6" 9KV InChI InChI 1.03 "InChI=1S/C31H35N3OS/c35-31(32-24-16-8-3-9-17-24)29(23-14-6-2-7-15-23)34-26-19-11-10-18-25(26)33-30(34)28-21-20-27(36-28)22-12-4-1-5-13-22/h1,4-5,10-13,18-21,23-24,29H,2-3,6-9,14-17H2,(H,32,35)/t29-/m0/s1" 9KV InChIKey InChI 1.03 AUFPVOAEDLSRHU-LJAQVGFWSA-N 9KV SMILES_CANONICAL CACTVS 3.385 "O=C(NC1CCCCC1)[C@H](C2CCCCC2)n3c4ccccc4nc3c5sc(cc5)c6ccccc6" 9KV SMILES CACTVS 3.385 "O=C(NC1CCCCC1)[CH](C2CCCCC2)n3c4ccccc4nc3c5sc(cc5)c6ccccc6" 9KV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)c2ccc(s2)c3nc4ccccc4n3[C@@H](C5CCCCC5)C(=O)NC6CCCCC6" 9KV SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)c2ccc(s2)c3nc4ccccc4n3C(C5CCCCC5)C(=O)NC6CCCCC6" # 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 9KV "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-N,2-dicyclohexyl-2-[2-(5-phenylthiophen-2-yl)-1H-benzimidazol-1-yl]acetamide" 9KV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-~{N},2-dicyclohexyl-2-[2-(5-phenylthiophen-2-yl)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 9KV "Create component" 2017-05-19 RCSB 9KV "Initial release" 2017-07-05 RCSB #