data_9MY # _chem_comp.id 9MY _chem_comp.name "(2S)-2-cyclohexyl-2-{5,6-difluoro-2-[(R)-methoxy(phenyl)methyl]-1H-benzimidazol-1-yl}-N-(trans-4-hydroxycyclohexyl)acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H35 F2 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 511.603 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9MY _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 5Q18 _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 9MY N1 N1 N 0 1 Y N N 12.880 24.401 3.878 1.256 0.116 0.183 N1 9MY 1 9MY N3 N2 N 0 1 Y N N 12.822 25.968 2.242 2.984 -0.898 -0.681 N3 9MY 2 9MY C4 C1 C 0 1 Y N N 11.562 24.906 3.834 1.776 0.963 -0.777 C4 9MY 3 9MY C5 C2 C 0 1 Y N N 11.566 25.871 2.829 2.886 0.295 -1.322 C5 9MY 4 9MY C6 C3 C 0 1 N N N 12.475 22.072 4.592 -1.126 0.580 0.156 C6 9MY 5 9MY C7 C4 C 0 1 N N S 13.412 23.316 4.757 0.087 0.374 1.027 C7 9MY 6 9MY C8 C5 C 0 1 Y N N 10.427 24.614 4.582 1.427 2.223 -1.243 C8 9MY 7 9MY C10 C6 C 0 1 Y N N 10.399 26.576 2.541 3.634 0.910 -2.330 C10 9MY 8 9MY C13 C7 C 0 1 Y N N 9.277 26.285 3.279 3.273 2.161 -2.783 C13 9MY 9 9MY C15 C8 C 0 1 Y N N 16.024 25.212 3.590 1.227 -3.329 0.301 C15 9MY 10 9MY C17 C9 C 0 1 N N N 11.692 20.403 2.930 -3.540 0.592 -0.173 C17 9MY 11 9MY C21 C10 C 0 1 N N N 10.115 18.846 0.944 -6.286 -0.197 -0.823 C21 9MY 12 9MY C22 C11 C 0 1 N N N 12.384 19.663 1.793 -4.732 1.104 0.638 C22 9MY 13 9MY C24 C12 C 0 1 N N N 11.558 18.458 1.291 -5.964 1.191 -0.265 C24 9MY 14 9MY C28 C13 C 0 1 Y N N 17.048 24.322 3.936 -0.141 -3.520 0.272 C28 9MY 15 9MY C31 C14 C 0 1 N N N 15.109 23.051 0.899 2.954 -3.190 2.954 C31 9MY 16 9MY O20 O1 O 0 1 N N N 15.079 23.385 2.284 3.063 -2.596 1.659 O20 9MY 17 9MY C9 C15 C 0 1 N N R 15.013 24.840 2.539 1.812 -2.191 1.098 C9 9MY 18 9MY C2 C16 C 0 1 Y N N 13.567 25.089 2.877 2.028 -1.005 0.194 C2 9MY 19 9MY F19 F1 F 0 1 N N N 8.126 26.951 3.029 3.996 2.755 -3.757 F19 9MY 20 9MY C12 C17 C 0 1 Y N N 9.288 25.331 4.275 2.172 2.817 -2.242 C12 9MY 21 9MY F18 F2 F 0 1 N N N 8.150 25.095 4.960 1.830 4.042 -2.696 F18 9MY 22 9MY C16 C18 C 0 1 N N N 13.884 23.718 6.197 0.331 1.630 1.866 C16 9MY 23 9MY C29 C19 C 0 1 N N N 13.290 25.029 6.705 -0.831 1.824 2.842 C29 9MY 24 9MY C35 C20 C 0 1 N N N 13.964 25.479 8.013 -0.587 3.080 3.682 C35 9MY 25 9MY C37 C21 C 0 1 N N N 13.843 24.415 9.110 0.718 2.924 4.466 C37 9MY 26 9MY C34 C22 C 0 1 N N N 14.347 23.005 8.622 1.880 2.729 3.490 C34 9MY 27 9MY C30 C23 C 0 1 N N N 13.726 22.606 7.239 1.635 1.473 2.650 C30 9MY 28 9MY O14 O2 O 0 1 N N N 11.798 21.631 5.515 -0.991 0.810 -1.027 O14 9MY 29 9MY N11 N3 N 0 1 N N N 12.476 21.553 3.351 -2.360 0.509 0.692 N11 9MY 30 9MY O26 O3 O 0 1 N N N 9.334 17.656 0.690 -7.437 -0.117 -1.666 O26 9MY 31 9MY C25 C24 C 0 1 N N N 9.457 19.642 2.085 -5.094 -0.710 -1.634 C25 9MY 32 9MY C23 C25 C 0 1 N N N 10.311 20.840 2.500 -3.862 -0.796 -0.731 C23 9MY 33 9MY C27 C26 C 0 1 Y N N 15.968 26.445 4.233 2.060 -4.185 -0.396 C27 9MY 34 9MY C33 C27 C 0 1 Y N N 16.907 26.780 5.199 1.524 -5.232 -1.122 C33 9MY 35 9MY C36 C28 C 0 1 Y N N 17.913 25.892 5.536 0.155 -5.424 -1.151 C36 9MY 36 9MY C32 C29 C 0 1 Y N N 17.985 24.664 4.905 -0.678 -4.567 -0.454 C32 9MY 37 9MY H1 H1 H 0 1 N N N 14.343 23.002 4.262 -0.080 -0.477 1.686 H1 9MY 38 9MY H2 H2 H 0 1 N N N 10.436 23.866 5.361 0.574 2.737 -0.826 H2 9MY 39 9MY H3 H3 H 0 1 N N N 10.377 27.326 1.764 4.491 0.408 -2.752 H3 9MY 40 9MY H4 H4 H 0 1 N N N 11.587 19.710 3.777 -3.340 1.277 -0.997 H4 9MY 41 9MY H5 H5 H 0 1 N N N 10.131 19.478 0.044 -6.486 -0.882 0.001 H5 9MY 42 9MY H6 H6 H 0 1 N N N 13.359 19.300 2.149 -4.932 0.419 1.462 H6 9MY 43 9MY H7 H7 H 0 1 N N N 12.536 20.361 0.957 -4.503 2.093 1.036 H7 9MY 44 9MY H8 H8 H 0 1 N N N 11.538 17.690 2.078 -5.764 1.876 -1.088 H8 9MY 45 9MY H9 H9 H 0 1 N N N 12.040 18.049 0.391 -6.813 1.556 0.313 H9 9MY 46 9MY H10 H10 H 0 1 N N N 17.111 23.362 3.446 -0.792 -2.852 0.817 H10 9MY 47 9MY H11 H11 H 0 1 N N N 15.158 21.958 0.786 3.945 -3.470 3.310 H11 9MY 48 9MY H12 H12 H 0 1 N N N 14.199 23.430 0.411 2.507 -2.475 3.645 H12 9MY 49 9MY H13 H13 H 0 1 N N N 15.993 23.508 0.431 2.325 -4.079 2.894 H13 9MY 50 9MY H14 H14 H 0 1 N N N 15.255 25.378 1.611 1.126 -1.918 1.899 H14 9MY 51 9MY H15 H15 H 0 1 N N N 14.966 23.894 6.110 0.403 2.497 1.210 H15 9MY 52 9MY H16 H16 H 0 1 N N N 13.434 25.807 5.941 -1.760 1.936 2.284 H16 9MY 53 9MY H17 H17 H 0 1 N N N 12.214 24.888 6.886 -0.903 0.957 3.499 H17 9MY 54 9MY H18 H18 H 0 1 N N N 15.030 25.669 7.817 -0.514 3.947 3.026 H18 9MY 55 9MY H19 H19 H 0 1 N N N 13.484 26.405 8.361 -1.414 3.219 4.377 H19 9MY 56 9MY H20 H20 H 0 1 N N N 14.445 24.727 9.976 0.892 3.818 5.064 H20 9MY 57 9MY H21 H21 H 0 1 N N N 12.788 24.331 9.409 0.645 2.056 5.122 H21 9MY 58 9MY H22 H22 H 0 1 N N N 14.065 22.249 9.369 1.952 3.596 2.833 H22 9MY 59 9MY H23 H23 H 0 1 N N N 15.442 23.034 8.525 2.809 2.618 4.048 H23 9MY 60 9MY H24 H24 H 0 1 N N N 12.655 22.398 7.377 1.563 0.606 3.306 H24 9MY 61 9MY H25 H25 H 0 1 N N N 14.230 21.700 6.871 2.463 1.335 1.955 H25 9MY 62 9MY H26 H26 H 0 1 N N N 13.059 21.991 2.667 -2.468 0.403 1.650 H26 9MY 63 9MY H27 H27 H 0 1 N N N 8.442 17.902 0.476 -7.699 -0.962 -2.055 H27 9MY 64 9MY H28 H28 H 0 1 N N N 8.474 20.004 1.748 -5.323 -1.699 -2.031 H28 9MY 65 9MY H29 H29 H 0 1 N N N 9.326 18.979 2.953 -4.893 -0.024 -2.457 H29 9MY 66 9MY H30 H30 H 0 1 N N N 10.402 21.529 1.647 -3.013 -1.161 -1.309 H30 9MY 67 9MY H31 H31 H 0 1 N N N 9.821 21.357 3.338 -4.062 -1.481 0.093 H31 9MY 68 9MY H32 H32 H 0 1 N N N 15.188 27.147 3.978 3.129 -4.035 -0.373 H32 9MY 69 9MY H33 H33 H 0 1 N N N 16.852 27.740 5.691 2.174 -5.900 -1.667 H33 9MY 70 9MY H34 H34 H 0 1 N N N 18.640 26.157 6.290 -0.264 -6.241 -1.718 H34 9MY 71 9MY H35 H35 H 0 1 N N N 18.770 23.969 5.165 -1.747 -4.717 -0.476 H35 9MY 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 9MY O26 C21 SING N N 1 9MY C31 O20 SING N N 2 9MY C21 C24 SING N N 3 9MY C21 C25 SING N N 4 9MY C24 C22 SING N N 5 9MY C22 C17 SING N N 6 9MY C25 C23 SING N N 7 9MY N3 C5 SING Y N 8 9MY N3 C2 DOUB Y N 9 9MY O20 C9 SING N N 10 9MY C23 C17 SING N N 11 9MY C9 C2 SING N N 12 9MY C9 C15 SING N N 13 9MY C10 C5 DOUB Y N 14 9MY C10 C13 SING Y N 15 9MY C5 C4 SING Y N 16 9MY C2 N1 SING Y N 17 9MY C17 N11 SING N N 18 9MY F19 C13 SING N N 19 9MY C13 C12 DOUB Y N 20 9MY N11 C6 SING N N 21 9MY C15 C28 DOUB Y N 22 9MY C15 C27 SING Y N 23 9MY C4 N1 SING Y N 24 9MY C4 C8 DOUB Y N 25 9MY N1 C7 SING N N 26 9MY C28 C32 SING Y N 27 9MY C27 C33 DOUB Y N 28 9MY C12 C8 SING Y N 29 9MY C12 F18 SING N N 30 9MY C6 C7 SING N N 31 9MY C6 O14 DOUB N N 32 9MY C7 C16 SING N N 33 9MY C32 C36 DOUB Y N 34 9MY C33 C36 SING Y N 35 9MY C16 C29 SING N N 36 9MY C16 C30 SING N N 37 9MY C29 C35 SING N N 38 9MY C30 C34 SING N N 39 9MY C35 C37 SING N N 40 9MY C34 C37 SING N N 41 9MY C7 H1 SING N N 42 9MY C8 H2 SING N N 43 9MY C10 H3 SING N N 44 9MY C17 H4 SING N N 45 9MY C21 H5 SING N N 46 9MY C22 H6 SING N N 47 9MY C22 H7 SING N N 48 9MY C24 H8 SING N N 49 9MY C24 H9 SING N N 50 9MY C28 H10 SING N N 51 9MY C31 H11 SING N N 52 9MY C31 H12 SING N N 53 9MY C31 H13 SING N N 54 9MY C9 H14 SING N N 55 9MY C16 H15 SING N N 56 9MY C29 H16 SING N N 57 9MY C29 H17 SING N N 58 9MY C35 H18 SING N N 59 9MY C35 H19 SING N N 60 9MY C37 H20 SING N N 61 9MY C37 H21 SING N N 62 9MY C34 H22 SING N N 63 9MY C34 H23 SING N N 64 9MY C30 H24 SING N N 65 9MY C30 H25 SING N N 66 9MY N11 H26 SING N N 67 9MY O26 H27 SING N N 68 9MY C25 H28 SING N N 69 9MY C25 H29 SING N N 70 9MY C23 H30 SING N N 71 9MY C23 H31 SING N N 72 9MY C27 H32 SING N N 73 9MY C33 H33 SING N N 74 9MY C36 H34 SING N N 75 9MY C32 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 9MY SMILES ACDLabs 12.01 "n3(C(C(=O)NC1CCC(CC1)O)C2CCCCC2)c5cc(c(cc5nc3C(c4ccccc4)OC)F)F" 9MY InChI InChI 1.03 "InChI=1S/C29H35F2N3O3/c1-37-27(19-10-6-3-7-11-19)28-33-24-16-22(30)23(31)17-25(24)34(28)26(18-8-4-2-5-9-18)29(36)32-20-12-14-21(35)15-13-20/h3,6-7,10-11,16-18,20-21,26-27,35H,2,4-5,8-9,12-15H2,1H3,(H,32,36)/t20-,21-,26-,27+/m0/s1" 9MY InChIKey InChI 1.03 JJRPVOCGGUAZIT-LKSLQULUSA-N 9MY SMILES_CANONICAL CACTVS 3.385 "CO[C@H](c1ccccc1)c2nc3cc(F)c(F)cc3n2[C@@H](C4CCCCC4)C(=O)N[C@@H]5CC[C@@H](O)CC5" 9MY SMILES CACTVS 3.385 "CO[CH](c1ccccc1)c2nc3cc(F)c(F)cc3n2[CH](C4CCCCC4)C(=O)N[CH]5CC[CH](O)CC5" 9MY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CO[C@H](c1ccccc1)c2nc3cc(c(cc3n2[C@@H](C4CCCCC4)C(=O)NC5CCC(CC5)O)F)F" 9MY SMILES "OpenEye OEToolkits" 2.0.6 "COC(c1ccccc1)c2nc3cc(c(cc3n2C(C4CCCCC4)C(=O)NC5CCC(CC5)O)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 9MY "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-2-cyclohexyl-2-{5,6-difluoro-2-[(R)-methoxy(phenyl)methyl]-1H-benzimidazol-1-yl}-N-(trans-4-hydroxycyclohexyl)acetamide" 9MY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-2-[5,6-bis(fluoranyl)-2-[(~{R})-methoxy(phenyl)methyl]benzimidazol-1-yl]-2-cyclohexyl-~{N}-(4-oxidanylcyclohexyl)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 9MY "Create component" 2017-05-19 RCSB 9MY "Initial release" 2017-07-05 RCSB #