data_9MP # _chem_comp.id 9MP _chem_comp.name "(2S)-N,2-dicyclohexyl-2-{5,6-difluoro-2-[(R)-methoxy(phenyl)methyl]-1H-benzimidazol-1-yl}acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H35 F2 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 495.604 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9MP _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 5Q15 _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 9MP C4 C1 C 0 1 Y N N 23.646 -9.906 138.982 -1.600 0.992 0.654 C4 9MP 1 9MP C5 C2 C 0 1 Y N N 24.198 -9.835 137.710 -2.773 0.348 1.082 C5 9MP 2 9MP C6 C3 C 0 1 Y N N 24.598 -8.601 137.199 -3.610 0.981 2.005 C6 9MP 3 9MP C10 C4 C 0 1 N N S 22.743 -11.847 140.420 0.263 0.358 -0.953 C10 9MP 4 9MP C15 C5 C 0 1 N N N 23.923 -12.501 144.113 1.276 3.033 -3.531 C15 9MP 5 9MP C17 C6 C 0 1 N N N 16.864 -10.285 137.691 6.384 -0.326 1.582 C17 9MP 6 9MP C21 C7 C 0 1 N N N 18.266 -12.067 138.791 5.025 0.996 -0.045 C21 9MP 7 9MP C22 C8 C 0 1 N N N 19.135 -11.018 139.469 3.741 0.512 0.633 C22 9MP 8 9MP C24 C9 C 0 1 N N N 25.431 -12.717 143.845 0.062 2.897 -4.452 C24 9MP 9 9MP C26 C10 C 0 1 N N N 25.104 -11.933 141.448 -1.077 1.477 -2.741 C26 9MP 10 9MP C28 C11 C 0 1 N N N 23.095 -12.656 142.812 1.402 1.778 -2.664 C28 9MP 11 9MP C1 C12 C 0 1 Y N N 24.426 -7.490 137.997 -3.278 2.230 2.485 C1 9MP 12 9MP C2 C13 C 0 1 Y N N 23.881 -7.578 139.260 -2.116 2.864 2.057 C2 9MP 13 9MP C3 C14 C 0 1 Y N N 23.476 -8.782 139.792 -1.278 2.248 1.150 C3 9MP 14 9MP N7 N1 N 0 1 Y N N 24.253 -11.096 137.127 -2.823 -0.849 0.442 N7 9MP 15 9MP C9 C15 C 0 1 Y N N 23.757 -11.916 138.024 -1.784 -0.976 -0.330 C9 9MP 16 9MP N8 N2 N 0 1 Y N N 23.368 -11.269 139.202 -0.996 0.129 -0.240 N8 9MP 17 9MP C11 C16 C 0 1 N N N 21.342 -11.243 140.567 1.377 0.546 0.044 C11 9MP 18 9MP O12 O1 O 0 1 N N N 21.029 -10.568 141.547 1.119 0.786 1.204 O12 9MP 19 9MP N13 N3 N 0 1 N N N 20.513 -11.499 139.547 2.661 0.447 -0.354 N13 9MP 20 9MP C18 C17 C 0 1 N N N 16.846 -11.549 138.535 6.153 1.064 0.986 C18 9MP 21 9MP C16 C18 C 0 1 N N N 17.655 -9.197 138.383 5.100 -0.809 2.261 C16 9MP 22 9MP C23 C19 C 0 1 N N N 19.108 -9.665 138.681 3.972 -0.878 1.229 C23 9MP 23 9MP C27 C20 C 0 1 N N N 23.580 -11.695 141.707 0.137 1.613 -1.820 C27 9MP 24 9MP C25 C21 C 0 1 N N N 25.940 -11.794 142.736 -1.203 2.731 -3.607 C25 9MP 25 9MP C14 C22 C 0 1 N N R 23.636 -13.396 137.748 -1.496 -2.174 -1.199 C14 9MP 26 9MP C29 C23 C 0 1 Y N N 24.519 -14.306 138.559 -1.013 -3.313 -0.339 C29 9MP 27 9MP C30 C24 C 0 1 Y N N 25.854 -13.990 138.784 0.342 -3.525 -0.169 C30 9MP 28 9MP C31 C25 C 0 1 Y N N 26.662 -14.832 139.531 0.785 -4.570 0.620 C31 9MP 29 9MP C32 C26 C 0 1 Y N N 26.149 -16.001 140.059 -0.128 -5.404 1.238 C32 9MP 30 9MP C33 C27 C 0 1 Y N N 24.824 -16.330 139.838 -1.484 -5.193 1.067 C33 9MP 31 9MP C34 C28 C 0 1 Y N N 24.013 -15.490 139.094 -1.926 -4.144 0.283 C34 9MP 32 9MP O35 O2 O 0 1 N N N 22.268 -13.779 137.850 -2.688 -2.564 -1.883 O35 9MP 33 9MP C36 C29 C 0 1 N N N 21.622 -13.889 136.589 -2.456 -3.170 -3.156 C36 9MP 34 9MP F20 F1 F 0 1 N N N 23.743 -6.450 139.993 -1.804 4.088 2.536 F20 9MP 35 9MP F19 F2 F 0 1 N N N 24.803 -6.280 137.532 -4.088 2.842 3.376 F19 9MP 36 9MP H1 H1 H 0 1 N N N 25.028 -8.518 136.212 -4.513 0.494 2.340 H1 9MP 37 9MP H2 H2 H 0 1 N N N 22.613 -12.926 140.248 0.483 -0.501 -1.587 H2 9MP 38 9MP H3 H3 H 0 1 N N N 23.772 -11.489 144.516 2.177 3.150 -4.133 H3 9MP 39 9MP H4 H4 H 0 1 N N N 23.579 -13.244 144.848 1.151 3.906 -2.891 H4 9MP 40 9MP H5 H5 H 0 1 N N N 15.832 -9.939 137.536 6.658 -1.021 0.788 H5 9MP 41 9MP H6 H6 H 0 1 N N N 17.327 -10.506 136.718 7.187 -0.278 2.317 H6 9MP 42 9MP H7 H7 H 0 1 N N N 18.210 -12.955 139.437 5.299 0.301 -0.839 H7 9MP 43 9MP H8 H8 H 0 1 N N N 18.724 -12.342 137.829 4.860 1.986 -0.470 H8 9MP 44 9MP H9 H9 H 0 1 N N N 18.748 -10.836 140.482 3.467 1.207 1.427 H9 9MP 45 9MP H10 H10 H 0 1 N N N 25.595 -13.762 143.544 -0.028 3.790 -5.070 H10 9MP 46 9MP H11 H11 H 0 1 N N N 25.992 -12.510 144.768 0.188 2.024 -5.093 H11 9MP 47 9MP H12 H12 H 0 1 N N N 25.241 -12.947 141.044 -0.951 0.604 -3.381 H12 9MP 48 9MP H13 H13 H 0 1 N N N 25.458 -11.195 140.714 -1.978 1.359 -2.139 H13 9MP 49 9MP H14 H14 H 0 1 N N N 22.039 -12.440 143.034 1.528 0.905 -3.305 H14 9MP 50 9MP H15 H15 H 0 1 N N N 23.190 -13.691 142.451 2.267 1.875 -2.008 H15 9MP 51 9MP H16 H16 H 0 1 N N N 23.050 -8.853 140.782 -0.375 2.743 0.825 H16 9MP 52 9MP H17 H17 H 0 1 N N N 20.859 -12.054 138.791 2.870 0.333 -1.294 H17 9MP 53 9MP H18 H18 H 0 1 N N N 16.365 -11.329 139.500 5.878 1.758 1.780 H18 9MP 54 9MP H19 H19 H 0 1 N N N 16.271 -12.324 138.007 7.067 1.408 0.502 H19 9MP 55 9MP H20 H20 H 0 1 N N N 17.689 -8.310 137.734 5.265 -1.800 2.685 H20 9MP 56 9MP H21 H21 H 0 1 N N N 17.159 -8.939 139.330 4.825 -0.115 3.055 H21 9MP 57 9MP H22 H22 H 0 1 N N N 19.642 -9.798 137.728 3.058 -1.222 1.713 H22 9MP 58 9MP H23 H23 H 0 1 N N N 19.614 -8.894 139.281 4.247 -1.572 0.436 H23 9MP 59 9MP H24 H24 H 0 1 N N N 23.458 -10.665 142.073 0.012 2.486 -1.179 H24 9MP 60 9MP H25 H25 H 0 1 N N N 26.986 -12.050 142.511 -1.329 3.605 -2.967 H25 9MP 61 9MP H26 H26 H 0 1 N N N 25.885 -10.753 143.086 -2.068 2.635 -4.263 H26 9MP 62 9MP H27 H27 H 0 1 N N N 23.934 -13.536 136.698 -0.727 -1.917 -1.928 H27 9MP 63 9MP H28 H28 H 0 1 N N N 26.265 -13.080 138.373 1.055 -2.873 -0.651 H28 9MP 64 9MP H29 H29 H 0 1 N N N 27.697 -14.573 139.701 1.843 -4.736 0.753 H29 9MP 65 9MP H30 H30 H 0 1 N N N 26.780 -16.655 140.642 0.217 -6.221 1.854 H30 9MP 66 9MP H31 H31 H 0 1 N N N 24.421 -17.245 140.247 -2.197 -5.845 1.550 H31 9MP 67 9MP H32 H32 H 0 1 N N N 22.979 -15.754 138.927 -2.985 -3.977 0.153 H32 9MP 68 9MP H33 H33 H 0 1 N N N 20.574 -14.186 136.738 -1.930 -2.467 -3.803 H33 9MP 69 9MP H34 H34 H 0 1 N N N 21.658 -12.918 136.073 -1.851 -4.068 -3.027 H34 9MP 70 9MP H35 H35 H 0 1 N N N 22.135 -14.647 135.979 -3.410 -3.438 -3.611 H35 9MP 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 9MP C36 O35 SING N N 1 9MP N7 C5 SING Y N 2 9MP N7 C9 DOUB Y N 3 9MP C6 C5 DOUB Y N 4 9MP C6 C1 SING Y N 5 9MP F19 C1 SING N N 6 9MP C17 C16 SING N N 7 9MP C17 C18 SING N N 8 9MP C5 C4 SING Y N 9 9MP C14 O35 SING N N 10 9MP C14 C9 SING N N 11 9MP C14 C29 SING N N 12 9MP C1 C2 DOUB Y N 13 9MP C9 N8 SING Y N 14 9MP C16 C23 SING N N 15 9MP C18 C21 SING N N 16 9MP C29 C30 DOUB Y N 17 9MP C29 C34 SING Y N 18 9MP C23 C22 SING N N 19 9MP C30 C31 SING Y N 20 9MP C21 C22 SING N N 21 9MP C4 N8 SING Y N 22 9MP C4 C3 DOUB Y N 23 9MP C34 C33 DOUB Y N 24 9MP N8 C10 SING N N 25 9MP C2 C3 SING Y N 26 9MP C2 F20 SING N N 27 9MP C22 N13 SING N N 28 9MP C31 C32 DOUB Y N 29 9MP N13 C11 SING N N 30 9MP C33 C32 SING Y N 31 9MP C10 C11 SING N N 32 9MP C10 C27 SING N N 33 9MP C11 O12 DOUB N N 34 9MP C26 C27 SING N N 35 9MP C26 C25 SING N N 36 9MP C27 C28 SING N N 37 9MP C25 C24 SING N N 38 9MP C28 C15 SING N N 39 9MP C24 C15 SING N N 40 9MP C6 H1 SING N N 41 9MP C10 H2 SING N N 42 9MP C15 H3 SING N N 43 9MP C15 H4 SING N N 44 9MP C17 H5 SING N N 45 9MP C17 H6 SING N N 46 9MP C21 H7 SING N N 47 9MP C21 H8 SING N N 48 9MP C22 H9 SING N N 49 9MP C24 H10 SING N N 50 9MP C24 H11 SING N N 51 9MP C26 H12 SING N N 52 9MP C26 H13 SING N N 53 9MP C28 H14 SING N N 54 9MP C28 H15 SING N N 55 9MP C3 H16 SING N N 56 9MP N13 H17 SING N N 57 9MP C18 H18 SING N N 58 9MP C18 H19 SING N N 59 9MP C16 H20 SING N N 60 9MP C16 H21 SING N N 61 9MP C23 H22 SING N N 62 9MP C23 H23 SING N N 63 9MP C27 H24 SING N N 64 9MP C25 H25 SING N N 65 9MP C25 H26 SING N N 66 9MP C14 H27 SING N N 67 9MP C30 H28 SING N N 68 9MP C31 H29 SING N N 69 9MP C32 H30 SING N N 70 9MP C33 H31 SING N N 71 9MP C34 H32 SING N N 72 9MP C36 H33 SING N N 73 9MP C36 H34 SING N N 74 9MP C36 H35 SING N N 75 # 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 9MP SMILES ACDLabs 12.01 "c43n(C(C(=O)NC1CCCCC1)C2CCCCC2)c(nc3cc(c(c4)F)F)C(OC)c5ccccc5" 9MP InChI InChI 1.03 "InChI=1S/C29H35F2N3O2/c1-36-27(20-13-7-3-8-14-20)28-33-24-17-22(30)23(31)18-25(24)34(28)26(19-11-5-2-6-12-19)29(35)32-21-15-9-4-10-16-21/h3,7-8,13-14,17-19,21,26-27H,2,4-6,9-12,15-16H2,1H3,(H,32,35)/t26-,27+/m0/s1" 9MP InChIKey InChI 1.03 URGAGGFDWSHABX-RRPNLBNLSA-N 9MP SMILES_CANONICAL CACTVS 3.385 "CO[C@H](c1ccccc1)c2nc3cc(F)c(F)cc3n2[C@@H](C4CCCCC4)C(=O)NC5CCCCC5" 9MP SMILES CACTVS 3.385 "CO[CH](c1ccccc1)c2nc3cc(F)c(F)cc3n2[CH](C4CCCCC4)C(=O)NC5CCCCC5" 9MP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CO[C@H](c1ccccc1)c2nc3cc(c(cc3n2[C@@H](C4CCCCC4)C(=O)NC5CCCCC5)F)F" 9MP SMILES "OpenEye OEToolkits" 2.0.6 "COC(c1ccccc1)c2nc3cc(c(cc3n2C(C4CCCCC4)C(=O)NC5CCCCC5)F)F" # 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 9MP "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-N,2-dicyclohexyl-2-{5,6-difluoro-2-[(R)-methoxy(phenyl)methyl]-1H-benzimidazol-1-yl}acetamide" 9MP "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-2-[5,6-bis(fluoranyl)-2-[(~{R})-methoxy(phenyl)methyl]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 9MP "Create component" 2017-05-19 RCSB 9MP "Initial release" 2017-07-05 RCSB #