data_9L7 # _chem_comp.id 9L7 _chem_comp.name "(2S)-2-{2-[4-(benzenecarbonyl)phenyl]-1H-benzimidazol-1-yl}-N,2-dicyclohexylacetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C34 H37 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 519.676 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9L7 _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 5Q0O _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 9L7 C4 C1 C 0 1 Y N N 11.547 49.428 40.648 -2.986 4.380 -1.595 C4 9L7 1 9L7 C5 C2 C 0 1 Y N N 11.929 50.623 41.257 -2.220 3.345 -1.048 C5 9L7 2 9L7 C6 C3 C 0 1 Y N N 12.536 50.592 42.511 -2.863 2.195 -0.555 C6 9L7 3 9L7 C8 C4 C 0 1 Y N N 12.321 52.684 41.763 -0.674 2.006 -0.299 C8 9L7 4 9L7 C10 C5 C 0 1 N N S 13.421 52.495 44.046 -2.045 0.045 0.522 C10 9L7 5 9L7 N12 N1 N 0 1 N N N 15.568 51.956 43.054 -1.008 -2.165 0.120 N12 9L7 6 9L7 C15 C6 C 0 1 N N N 12.602 52.283 45.335 -3.536 -0.215 0.743 C15 9L7 7 9L7 C17 C7 C 0 1 N N N 10.256 52.185 46.377 -5.569 0.510 2.003 C17 9L7 8 9L7 C20 C8 C 0 1 N N N 13.027 53.273 46.440 -3.736 -1.646 1.246 C20 9L7 9 9L7 C21 C9 C 0 1 N N N 17.031 50.165 42.237 0.597 -4.009 0.063 C21 9L7 10 9L7 C22 C10 C 0 1 N N N 18.490 49.699 42.087 1.268 -5.035 -0.852 C22 9L7 11 9L7 C24 C11 C 0 1 N N N 19.289 52.071 42.188 -0.762 -5.065 -2.308 C24 9L7 12 9L7 C26 C12 C 0 1 Y N N 12.678 56.950 41.511 3.152 0.458 0.724 C26 9L7 13 9L7 C28 C13 C 0 1 Y N N 13.425 56.106 40.686 2.042 0.160 1.520 C28 9L7 14 9L7 C1 C14 C 0 1 Y N N 11.780 48.227 41.313 -4.346 4.267 -1.645 C1 9L7 15 9L7 C2 C15 C 0 1 Y N N 12.396 48.211 42.580 -4.980 3.132 -1.159 C2 9L7 16 9L7 C3 C16 C 0 1 Y N N 12.781 49.402 43.196 -4.247 2.099 -0.616 C3 9L7 17 9L7 N9 N2 N 0 1 Y N N 11.802 51.941 40.803 -0.890 3.169 -0.863 N9 9L7 18 9L7 N7 N3 N 0 1 Y N N 12.783 51.937 42.822 -1.865 1.365 -0.087 N7 9L7 19 9L7 C11 C17 C 0 1 N N N 14.853 51.961 44.179 -1.482 -1.012 -0.393 C11 9L7 20 9L7 O13 O1 O 0 1 N N N 15.292 51.568 45.258 -1.454 -0.825 -1.591 O13 9L7 21 9L7 C14 C18 C 0 1 N N N 16.942 51.488 42.994 -0.366 -3.147 -0.756 C14 9L7 22 9L7 C23 C19 C 0 1 N N N 19.345 50.763 41.413 0.200 -5.927 -1.488 C23 9L7 23 9L7 C25 C20 C 0 1 N N N 17.837 52.566 42.349 -1.434 -4.039 -1.392 C25 9L7 24 9L7 C16 C21 C 0 1 N N N 11.064 52.408 45.087 -4.077 0.770 1.781 C16 9L7 25 9L7 C18 C22 C 0 1 N N N 10.698 53.149 47.486 -5.768 -0.921 2.506 C18 9L7 26 9L7 C19 C23 C 0 1 N N N 12.227 53.057 47.741 -5.227 -1.906 1.467 C19 9L7 27 9L7 C36 C24 C 0 1 Y N N 12.413 54.154 41.697 0.657 1.468 0.057 C36 9L7 28 9L7 C32 C25 C 0 1 Y N N 13.295 54.728 40.780 0.804 0.662 1.189 C32 9L7 29 9L7 C27 C26 C 0 1 N N N 12.800 58.444 41.431 4.480 -0.085 1.076 C27 9L7 30 9L7 O31 O2 O 0 1 N N N 11.865 59.144 41.804 4.566 -1.079 1.770 O31 9L7 31 9L7 C30 C27 C 0 1 Y N N 14.040 59.104 40.908 5.704 0.579 0.583 C30 9L7 32 9L7 C34 C28 C 0 1 Y N N 13.935 60.220 40.075 5.671 1.926 0.214 C34 9L7 33 9L7 C37 C29 C 0 1 Y N N 15.077 60.846 39.584 6.819 2.542 -0.239 C37 9L7 34 9L7 C39 C30 C 0 1 Y N N 16.333 60.371 39.917 8.001 1.829 -0.329 C39 9L7 35 9L7 C38 C31 C 0 1 Y N N 16.454 59.265 40.746 8.041 0.494 0.034 C38 9L7 36 9L7 C35 C32 C 0 1 Y N N 15.317 58.633 41.242 6.901 -0.134 0.490 C35 9L7 37 9L7 C29 C33 C 0 1 Y N N 11.799 56.375 42.434 3.004 1.264 -0.408 C29 9L7 38 9L7 C33 C34 C 0 1 Y N N 11.667 54.997 42.527 1.766 1.765 -0.738 C33 9L7 39 9L7 H1 H1 H 0 1 N N N 11.078 49.434 39.675 -2.502 5.269 -1.972 H1 9L7 40 9L7 H2 H2 H 0 1 N N N 13.503 53.582 43.902 -1.525 0.012 1.479 H2 9L7 41 9L7 H3 H3 H 0 1 N N N 15.140 52.289 42.214 -1.094 -2.344 1.069 H3 9L7 42 9L7 H4 H4 H 0 1 N N N 12.800 51.264 45.699 -4.072 -0.082 -0.197 H4 9L7 43 9L7 H5 H5 H 0 1 N N N 9.189 52.349 46.164 -5.954 1.212 2.743 H5 9L7 44 9L7 H6 H6 H 0 1 N N N 10.407 51.151 46.720 -6.104 0.643 1.063 H6 9L7 45 9L7 H7 H7 H 0 1 N N N 14.097 53.132 46.652 -3.351 -2.348 0.506 H7 9L7 46 9L7 H8 H8 H 0 1 N N N 12.856 54.299 46.083 -3.200 -1.779 2.186 H8 9L7 47 9L7 H9 H9 H 0 1 N N N 16.593 50.295 41.237 0.043 -4.528 0.846 H9 9L7 48 9L7 H10 H10 H 0 1 N N N 16.466 49.399 42.788 1.358 -3.374 0.516 H10 9L7 49 9L7 H11 H11 H 0 1 N N N 18.513 48.783 41.478 1.822 -4.516 -1.635 H11 9L7 50 9L7 H12 H12 H 0 1 N N N 18.903 49.487 43.084 1.954 -5.649 -0.268 H12 9L7 51 9L7 H13 H13 H 0 1 N N N 19.727 51.916 43.185 -0.209 -4.547 -3.090 H13 9L7 52 9L7 H14 H14 H 0 1 N N N 19.869 52.833 41.647 -1.523 -5.701 -2.761 H14 9L7 53 9L7 H15 H15 H 0 1 N N N 14.111 56.530 39.968 2.156 -0.463 2.394 H15 9L7 54 9L7 H16 H16 H 0 1 N N N 11.485 47.296 40.852 -4.933 5.068 -2.068 H16 9L7 55 9L7 H17 H17 H 0 1 N N N 12.572 47.269 43.078 -6.057 3.059 -1.206 H17 9L7 56 9L7 H18 H18 H 0 1 N N N 13.252 49.403 44.168 -4.746 1.218 -0.239 H18 9L7 57 9L7 H19 H19 H 0 1 N N N 17.306 51.318 44.018 0.188 -2.629 -1.539 H19 9L7 58 9L7 H20 H20 H 0 1 N N N 20.387 50.414 41.369 0.679 -6.658 -2.140 H20 9L7 59 9L7 H21 H21 H 0 1 N N N 18.972 50.932 40.392 -0.353 -6.446 -0.705 H21 9L7 60 9L7 H22 H22 H 0 1 N N N 17.833 53.462 42.987 -2.119 -3.425 -1.976 H22 9L7 61 9L7 H23 H23 H 0 1 N N N 17.434 52.820 41.358 -1.987 -4.558 -0.610 H23 9L7 62 9L7 H24 H24 H 0 1 N N N 10.847 53.415 44.700 -3.542 0.637 2.722 H24 9L7 63 9L7 H25 H25 H 0 1 N N N 10.761 51.656 44.343 -3.935 1.790 1.423 H25 9L7 64 9L7 H26 H26 H 0 1 N N N 10.446 54.177 47.188 -5.232 -1.054 3.446 H26 9L7 65 9L7 H27 H27 H 0 1 N N N 10.165 52.896 48.414 -6.830 -1.106 2.663 H27 9L7 66 9L7 H28 H28 H 0 1 N N N 12.463 52.062 48.146 -5.763 -1.773 0.527 H28 9L7 67 9L7 H29 H29 H 0 1 N N N 12.515 53.828 48.471 -5.369 -2.926 1.825 H29 9L7 68 9L7 H30 H30 H 0 1 N N N 13.883 54.092 40.136 -0.054 0.433 1.804 H30 9L7 69 9L7 H31 H31 H 0 1 N N N 12.960 60.600 39.810 4.749 2.484 0.284 H31 9L7 70 9L7 H32 H32 H 0 1 N N N 14.982 61.707 38.939 6.795 3.583 -0.524 H32 9L7 71 9L7 H33 H33 H 0 1 N N N 17.216 60.859 39.533 8.897 2.315 -0.686 H33 9L7 72 9L7 H34 H34 H 0 1 N N N 17.434 58.893 41.007 8.967 -0.057 -0.039 H34 9L7 73 9L7 H35 H35 H 0 1 N N N 15.420 57.774 41.889 6.935 -1.175 0.777 H35 9L7 74 9L7 H36 H36 H 0 1 N N N 11.216 57.012 43.083 3.862 1.495 -1.023 H36 9L7 75 9L7 H37 H37 H 0 1 N N N 10.983 54.572 43.246 1.651 2.388 -1.613 H37 9L7 76 # 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 9L7 C37 C39 DOUB Y N 1 9L7 C37 C34 SING Y N 2 9L7 C39 C38 SING Y N 3 9L7 C34 C30 DOUB Y N 4 9L7 C4 C5 DOUB Y N 5 9L7 C4 C1 SING Y N 6 9L7 C28 C32 DOUB Y N 7 9L7 C28 C26 SING Y N 8 9L7 C38 C35 DOUB Y N 9 9L7 C32 C36 SING Y N 10 9L7 N9 C5 SING Y N 11 9L7 N9 C8 DOUB Y N 12 9L7 C30 C35 SING Y N 13 9L7 C30 C27 SING N N 14 9L7 C5 C6 SING Y N 15 9L7 C1 C2 DOUB Y N 16 9L7 C23 C22 SING N N 17 9L7 C23 C24 SING N N 18 9L7 C27 C26 SING N N 19 9L7 C27 O31 DOUB N N 20 9L7 C26 C29 DOUB Y N 21 9L7 C36 C8 SING N N 22 9L7 C36 C33 DOUB Y N 23 9L7 C8 N7 SING Y N 24 9L7 C22 C21 SING N N 25 9L7 C24 C25 SING N N 26 9L7 C21 C14 SING N N 27 9L7 C25 C14 SING N N 28 9L7 C29 C33 SING Y N 29 9L7 C6 N7 SING Y N 30 9L7 C6 C3 DOUB Y N 31 9L7 C2 C3 SING Y N 32 9L7 N7 C10 SING N N 33 9L7 C14 N12 SING N N 34 9L7 N12 C11 SING N N 35 9L7 C10 C11 SING N N 36 9L7 C10 C15 SING N N 37 9L7 C11 O13 DOUB N N 38 9L7 C16 C15 SING N N 39 9L7 C16 C17 SING N N 40 9L7 C15 C20 SING N N 41 9L7 C17 C18 SING N N 42 9L7 C20 C19 SING N N 43 9L7 C18 C19 SING N N 44 9L7 C4 H1 SING N N 45 9L7 C10 H2 SING N N 46 9L7 N12 H3 SING N N 47 9L7 C15 H4 SING N N 48 9L7 C17 H5 SING N N 49 9L7 C17 H6 SING N N 50 9L7 C20 H7 SING N N 51 9L7 C20 H8 SING N N 52 9L7 C21 H9 SING N N 53 9L7 C21 H10 SING N N 54 9L7 C22 H11 SING N N 55 9L7 C22 H12 SING N N 56 9L7 C24 H13 SING N N 57 9L7 C24 H14 SING N N 58 9L7 C28 H15 SING N N 59 9L7 C1 H16 SING N N 60 9L7 C2 H17 SING N N 61 9L7 C3 H18 SING N N 62 9L7 C14 H19 SING N N 63 9L7 C23 H20 SING N N 64 9L7 C23 H21 SING N N 65 9L7 C25 H22 SING N N 66 9L7 C25 H23 SING N N 67 9L7 C16 H24 SING N N 68 9L7 C16 H25 SING N N 69 9L7 C18 H26 SING N N 70 9L7 C18 H27 SING N N 71 9L7 C19 H28 SING N N 72 9L7 C19 H29 SING N N 73 9L7 C32 H30 SING N N 74 9L7 C34 H31 SING N N 75 9L7 C37 H32 SING N N 76 9L7 C39 H33 SING N N 77 9L7 C38 H34 SING N N 78 9L7 C35 H35 SING N N 79 9L7 C29 H36 SING N N 80 9L7 C33 H37 SING N N 81 # 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 9L7 SMILES ACDLabs 12.01 "c6c1c(n(c(n1)c2ccc(cc2)C(=O)c3ccccc3)C(C(NC4CCCCC4)=O)C5CCCCC5)ccc6" 9L7 InChI InChI 1.03 "InChI=1S/C34H37N3O2/c38-32(25-14-6-2-7-15-25)26-20-22-27(23-21-26)33-36-29-18-10-11-19-30(29)37(33)31(24-12-4-1-5-13-24)34(39)35-28-16-8-3-9-17-28/h2,6-7,10-11,14-15,18-24,28,31H,1,3-5,8-9,12-13,16-17H2,(H,35,39)/t31-/m0/s1" 9L7 InChIKey InChI 1.03 UYOADCMXWNRRPQ-HKBQPEDESA-N 9L7 SMILES_CANONICAL CACTVS 3.385 "O=C(NC1CCCCC1)[C@H](C2CCCCC2)n3c4ccccc4nc3c5ccc(cc5)C(=O)c6ccccc6" 9L7 SMILES CACTVS 3.385 "O=C(NC1CCCCC1)[CH](C2CCCCC2)n3c4ccccc4nc3c5ccc(cc5)C(=O)c6ccccc6" 9L7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)C(=O)c2ccc(cc2)c3nc4ccccc4n3[C@@H](C5CCCCC5)C(=O)NC6CCCCC6" 9L7 SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)C(=O)c2ccc(cc2)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 9L7 "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-2-{2-[4-(benzenecarbonyl)phenyl]-1H-benzimidazol-1-yl}-N,2-dicyclohexylacetamide" 9L7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-~{N},2-dicyclohexyl-2-[2-[4-(phenylcarbonyl)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 9L7 "Create component" 2017-05-19 RCSB 9L7 "Initial release" 2017-07-05 RCSB #