data_9N4 # _chem_comp.id 9N4 _chem_comp.name "(2S)-2-cyclohexyl-2-[2-(2,4-dimethoxyphenyl)-1H-benzimidazol-1-yl]-N-(2,6-dimethylphenyl)acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C31 H35 N3 O3" _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 497.628 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9N4 _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 5Q1A _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 9N4 N3 N1 N 0 1 Y N N 11.536 53.505 40.867 2.236 1.509 -1.785 N3 9N4 1 9N4 C4 C1 C 0 1 Y N N 12.111 55.676 41.872 2.400 -0.638 -0.563 C4 9N4 2 9N4 C5 C2 C 0 1 N N N 14.779 53.387 44.049 -1.599 0.004 -0.132 C5 9N4 3 9N4 C7 C3 C 0 1 N N S 13.303 53.892 44.058 -0.300 0.392 0.526 C7 9N4 4 9N4 C8 C4 C 0 1 Y N N 12.386 52.063 42.436 0.299 2.303 -1.038 C8 9N4 5 9N4 C10 C5 C 0 1 Y N N 16.778 53.281 42.587 -3.549 -1.356 -0.224 C10 9N4 6 9N4 C13 C6 C 0 1 Y N N 13.214 57.760 41.297 4.365 -1.860 0.111 C13 9N4 7 9N4 C15 C7 C 0 1 Y N N 17.799 54.256 42.723 -4.752 -1.386 0.468 C15 9N4 8 9N4 C17 C8 C 0 1 N N N 12.556 53.650 45.389 -0.584 1.323 1.706 C17 9N4 9 9N4 C21 C9 C 0 1 Y N N 12.686 50.833 43.015 -0.737 3.223 -0.944 C21 9N4 10 9N4 C24 C10 C 0 1 Y N N 19.405 52.584 42.009 -5.865 -2.166 -1.503 C24 9N4 11 9N4 C26 C11 C 0 1 Y N N 19.107 53.873 42.426 -5.906 -1.791 -0.172 C26 9N4 12 9N4 C28 C12 C 0 1 N N N 17.505 55.663 43.175 -4.798 -0.977 1.918 C28 9N4 13 9N4 C32 C13 C 0 1 N N N 13.307 60.588 41.478 3.394 -5.374 0.460 C32 9N4 14 9N4 O22 O1 O 0 1 N N N 12.152 59.851 41.968 4.216 -4.205 0.465 O22 9N4 15 9N4 C18 C14 C 0 1 Y N N 12.185 58.470 41.912 3.622 -3.032 0.127 C18 9N4 16 9N4 C19 C15 C 0 1 Y N N 11.123 57.800 42.506 2.272 -3.009 -0.202 C19 9N4 17 9N4 C12 C16 C 0 1 Y N N 11.089 56.413 42.487 1.661 -1.822 -0.545 C12 9N4 18 9N4 C11 C17 C 0 1 Y N N 13.175 56.373 41.278 3.762 -0.662 -0.231 C11 9N4 19 9N4 O20 O2 O 0 1 N N N 14.143 55.595 40.696 4.488 0.485 -0.247 O20 9N4 20 9N4 C31 C18 C 0 1 N N N 15.122 56.240 39.882 5.870 0.384 0.101 C31 9N4 21 9N4 C1 C19 C 0 1 Y N N 12.080 54.199 41.850 1.751 0.635 -0.935 C1 9N4 22 9N4 C9 C20 C 0 1 Y N N 11.717 52.165 41.218 1.387 2.560 -1.891 C9 9N4 23 9N4 C23 C21 C 0 1 Y N N 11.333 51.004 40.541 1.411 3.743 -2.637 C23 9N4 24 9N4 C34 C22 C 0 1 Y N N 11.634 49.769 41.108 0.382 4.636 -2.531 C34 9N4 25 9N4 C33 C23 C 0 1 Y N N 12.301 49.683 42.324 -0.691 4.382 -1.689 C33 9N4 26 9N4 N2 N2 N 0 1 Y N N 12.610 53.396 42.838 0.553 1.081 -0.445 N2 9N4 27 9N4 C29 C24 C 0 1 N N N 12.964 54.690 46.446 -1.343 0.556 2.791 C29 9N4 28 9N4 C36 C25 C 0 1 N N N 12.282 54.435 47.798 -1.627 1.487 3.971 C36 9N4 29 9N4 C37 C26 C 0 1 N N N 10.759 54.463 47.666 -0.306 2.003 4.542 C37 9N4 30 9N4 C35 C27 C 0 1 N N N 10.265 53.469 46.564 0.454 2.771 3.458 C35 9N4 31 9N4 C30 C28 C 0 1 N N N 11.025 53.680 45.207 0.738 1.840 2.278 C30 9N4 32 9N4 O14 O3 O 0 1 N N N 15.280 52.817 45.018 -1.944 0.548 -1.159 O14 9N4 33 9N4 N6 N3 N 0 1 N N N 15.423 53.638 42.878 -2.377 -0.947 0.422 N6 9N4 34 9N4 C25 C29 C 0 1 Y N N 18.396 51.644 41.878 -4.667 -2.148 -2.192 C25 9N4 35 9N4 C16 C30 C 0 1 Y N N 17.066 51.963 42.160 -3.510 -1.739 -1.559 C16 9N4 36 9N4 C27 C31 C 0 1 N N N 15.988 50.916 42.008 -2.204 -1.719 -2.311 C27 9N4 37 9N4 H1 H1 H 0 1 N N N 13.368 54.985 43.951 0.208 -0.504 0.884 H1 9N4 38 9N4 H2 H2 H 0 1 N N N 14.038 58.286 40.838 5.414 -1.883 0.367 H2 9N4 39 9N4 H3 H3 H 0 1 N N N 12.837 52.654 45.762 -1.187 2.165 1.368 H3 9N4 40 9N4 H4 H4 H 0 1 N N N 13.198 50.771 43.964 -1.574 3.031 -0.290 H4 9N4 41 9N4 H5 H5 H 0 1 N N N 20.426 52.313 41.786 -6.769 -2.483 -2.001 H5 9N4 42 9N4 H6 H6 H 0 1 N N N 19.904 54.595 42.523 -6.842 -1.814 0.366 H6 9N4 43 9N4 H7 H7 H 0 1 N N N 17.292 56.293 42.299 -4.994 0.093 1.988 H7 9N4 44 9N4 H8 H8 H 0 1 N N N 16.632 55.658 43.844 -5.591 -1.526 2.426 H8 9N4 45 9N4 H9 H9 H 0 1 N N N 18.376 56.065 43.713 -3.841 -1.203 2.390 H9 9N4 46 9N4 H10 H10 H 0 1 N N N 13.128 61.668 41.590 3.991 -6.239 0.748 H10 9N4 47 9N4 H11 H11 H 0 1 N N N 14.197 60.302 42.058 2.576 -5.245 1.169 H11 9N4 48 9N4 H12 H12 H 0 1 N N N 13.469 60.351 40.416 2.988 -5.528 -0.539 H12 9N4 49 9N4 H13 H13 H 0 1 N N N 10.328 58.356 42.980 1.699 -3.924 -0.189 H13 9N4 50 9N4 H14 H14 H 0 1 N N N 10.264 55.894 42.952 0.612 -1.808 -0.799 H14 9N4 51 9N4 H15 H15 H 0 1 N N N 15.824 55.490 39.489 5.961 -0.007 1.115 H15 9N4 52 9N4 H16 H16 H 0 1 N N N 14.624 56.750 39.044 6.371 -0.289 -0.594 H16 9N4 53 9N4 H17 H17 H 0 1 N N N 15.672 56.977 40.485 6.331 1.370 0.049 H17 9N4 54 9N4 H18 H18 H 0 1 N N N 10.813 51.064 39.596 2.242 3.951 -3.295 H18 9N4 55 9N4 H19 H19 H 0 1 N N N 11.345 48.864 40.595 0.405 5.548 -3.108 H19 9N4 56 9N4 H20 H20 H 0 1 N N N 12.525 48.712 42.741 -1.497 5.098 -1.617 H20 9N4 57 9N4 H21 H21 H 0 1 N N N 14.054 54.646 46.585 -2.285 0.188 2.383 H21 9N4 58 9N4 H22 H22 H 0 1 N N N 12.680 55.690 46.088 -0.740 -0.287 3.129 H22 9N4 59 9N4 H23 H23 H 0 1 N N N 12.591 53.449 48.175 -2.231 2.329 3.632 H23 9N4 60 9N4 H24 H24 H 0 1 N N N 12.594 55.214 48.509 -2.168 0.940 4.743 H24 9N4 61 9N4 H25 H25 H 0 1 N N N 10.441 55.481 47.398 -0.508 2.667 5.383 H25 9N4 62 9N4 H26 H26 H 0 1 N N N 10.311 54.181 48.630 0.298 1.161 4.881 H26 9N4 63 9N4 H27 H27 H 0 1 N N N 9.189 53.627 46.398 -0.149 3.613 3.119 H27 9N4 64 9N4 H28 H28 H 0 1 N N N 10.435 52.439 46.911 1.395 3.139 3.866 H28 9N4 65 9N4 H29 H29 H 0 1 N N N 10.737 54.655 44.787 1.341 0.997 2.617 H29 9N4 66 9N4 H30 H30 H 0 1 N N N 10.735 52.880 44.510 1.279 2.386 1.506 H30 9N4 67 9N4 H31 H31 H 0 1 N N N 14.908 54.110 42.162 -2.125 -1.348 1.269 H31 9N4 68 9N4 H32 H32 H 0 1 N N N 18.643 50.645 41.551 -4.638 -2.442 -3.231 H32 9N4 69 9N4 H33 H33 H 0 1 N N N 15.867 50.373 42.957 -2.007 -0.709 -2.671 H33 9N4 70 9N4 H34 H34 H 0 1 N N N 15.039 51.403 41.740 -1.398 -2.033 -1.648 H34 9N4 71 9N4 H35 H35 H 0 1 N N N 16.273 50.209 41.215 -2.264 -2.401 -3.159 H35 9N4 72 # 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 9N4 C31 O20 SING N N 1 9N4 C23 C34 DOUB Y N 2 9N4 C23 C9 SING Y N 3 9N4 O20 C11 SING N N 4 9N4 N3 C9 SING Y N 5 9N4 N3 C1 DOUB Y N 6 9N4 C34 C33 SING Y N 7 9N4 C9 C8 DOUB Y N 8 9N4 C11 C13 DOUB Y N 9 9N4 C11 C4 SING Y N 10 9N4 C13 C18 SING Y N 11 9N4 C32 O22 SING N N 12 9N4 C1 C4 SING N N 13 9N4 C1 N2 SING Y N 14 9N4 C4 C12 DOUB Y N 15 9N4 C25 C24 DOUB Y N 16 9N4 C25 C16 SING Y N 17 9N4 C18 O22 SING N N 18 9N4 C18 C19 DOUB Y N 19 9N4 C27 C16 SING N N 20 9N4 C24 C26 SING Y N 21 9N4 C16 C10 DOUB Y N 22 9N4 C33 C21 DOUB Y N 23 9N4 C26 C15 DOUB Y N 24 9N4 C8 N2 SING Y N 25 9N4 C8 C21 SING Y N 26 9N4 C12 C19 SING Y N 27 9N4 C10 C15 SING Y N 28 9N4 C10 N6 SING N N 29 9N4 C15 C28 SING N N 30 9N4 N2 C7 SING N N 31 9N4 N6 C5 SING N N 32 9N4 C5 C7 SING N N 33 9N4 C5 O14 DOUB N N 34 9N4 C7 C17 SING N N 35 9N4 C30 C17 SING N N 36 9N4 C30 C35 SING N N 37 9N4 C17 C29 SING N N 38 9N4 C29 C36 SING N N 39 9N4 C35 C37 SING N N 40 9N4 C37 C36 SING N N 41 9N4 C7 H1 SING N N 42 9N4 C13 H2 SING N N 43 9N4 C17 H3 SING N N 44 9N4 C21 H4 SING N N 45 9N4 C24 H5 SING N N 46 9N4 C26 H6 SING N N 47 9N4 C28 H7 SING N N 48 9N4 C28 H8 SING N N 49 9N4 C28 H9 SING N N 50 9N4 C32 H10 SING N N 51 9N4 C32 H11 SING N N 52 9N4 C32 H12 SING N N 53 9N4 C19 H13 SING N N 54 9N4 C12 H14 SING N N 55 9N4 C31 H15 SING N N 56 9N4 C31 H16 SING N N 57 9N4 C31 H17 SING N N 58 9N4 C23 H18 SING N N 59 9N4 C34 H19 SING N N 60 9N4 C33 H20 SING N N 61 9N4 C29 H21 SING N N 62 9N4 C29 H22 SING N N 63 9N4 C36 H23 SING N N 64 9N4 C36 H24 SING N N 65 9N4 C37 H25 SING N N 66 9N4 C37 H26 SING N N 67 9N4 C35 H27 SING N N 68 9N4 C35 H28 SING N N 69 9N4 C30 H29 SING N N 70 9N4 C30 H30 SING N N 71 9N4 N6 H31 SING N N 72 9N4 C25 H32 SING N N 73 9N4 C27 H33 SING N N 74 9N4 C27 H34 SING N N 75 9N4 C27 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 9N4 SMILES ACDLabs 12.01 "n3c5c(n(C(C(=O)Nc1c(C)cccc1C)C2CCCCC2)c3c4ccc(cc4OC)OC)cccc5" 9N4 InChI InChI 1.03 "InChI=1S/C31H35N3O3/c1-20-11-10-12-21(2)28(20)33-31(35)29(22-13-6-5-7-14-22)34-26-16-9-8-15-25(26)32-30(34)24-18-17-23(36-3)19-27(24)37-4/h8-12,15-19,22,29H,5-7,13-14H2,1-4H3,(H,33,35)/t29-/m0/s1" 9N4 InChIKey InChI 1.03 AZPPBUOGTWKZCA-LJAQVGFWSA-N 9N4 SMILES_CANONICAL CACTVS 3.385 "COc1ccc(c(OC)c1)c2nc3ccccc3n2[C@@H](C4CCCCC4)C(=O)Nc5c(C)cccc5C" 9N4 SMILES CACTVS 3.385 "COc1ccc(c(OC)c1)c2nc3ccccc3n2[CH](C4CCCCC4)C(=O)Nc5c(C)cccc5C" 9N4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cccc(c1NC(=O)[C@H](C2CCCCC2)n3c4ccccc4nc3c5ccc(cc5OC)OC)C" 9N4 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cccc(c1NC(=O)C(C2CCCCC2)n3c4ccccc4nc3c5ccc(cc5OC)OC)C" # 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 9N4 "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-2-cyclohexyl-2-[2-(2,4-dimethoxyphenyl)-1H-benzimidazol-1-yl]-N-(2,6-dimethylphenyl)acetamide" 9N4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-2-cyclohexyl-2-[2-(2,4-dimethoxyphenyl)benzimidazol-1-yl]-~{N}-(2,6-dimethylphenyl)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 9N4 "Create component" 2017-05-19 RCSB 9N4 "Initial release" 2017-07-05 RCSB #