data_9LY # _chem_comp.id 9LY _chem_comp.name "(2S)-N,2-dicyclohexyl-2-{5,6-difluoro-2-[6-(1H-pyrazol-1-yl)pyridin-3-yl]-1H-benzimidazol-1-yl}acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H32 F2 N6 O" _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 518.601 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9LY _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 5Q0Y _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 9LY C4 C1 C 0 1 Y N N 10.830 26.596 2.564 -3.809 2.987 -1.090 C4 9LY 1 9LY C7 C2 C 0 1 Y N N 11.958 25.872 2.958 -2.641 2.347 -0.665 C7 9LY 2 9LY C8 C3 C 0 1 Y N N 11.848 24.928 3.971 -2.697 1.004 -0.254 C8 9LY 3 9LY C13 C4 C 0 1 N N N 13.505 23.741 6.560 -2.186 -1.507 0.939 C13 9LY 4 9LY C17 C5 C 0 1 N N N 14.345 22.810 7.445 -1.724 -2.865 1.470 C17 9LY 5 9LY C20 C6 C 0 1 N N N 13.848 25.602 8.299 -4.244 -1.656 2.347 C20 9LY 6 9LY C21 C7 C 0 1 N N N 13.954 25.188 6.791 -3.023 -0.800 2.007 C21 9LY 7 9LY C22 C8 C 0 1 N N N 13.106 19.751 2.120 2.172 -4.185 -0.654 C22 9LY 8 9LY C24 C9 C 0 1 N N N 11.350 18.951 0.500 4.274 -3.865 -1.966 C24 9LY 9 9LY C26 C10 C 0 1 N N N 10.903 20.993 1.967 2.856 -1.894 -1.380 C26 9LY 10 9LY C28 C11 C 0 1 Y N N 15.367 24.745 3.049 0.833 1.824 0.164 C28 9LY 11 9LY F5 F1 F 0 1 N N N 8.537 26.999 2.868 -6.130 2.916 -1.512 F5 9LY 12 9LY C1 C12 C 0 1 Y N N 9.643 26.326 3.215 -5.002 2.297 -1.102 C1 9LY 13 9LY N10 N1 N 0 1 Y N N 13.277 25.927 2.488 -1.351 2.750 -0.545 N10 9LY 14 9LY C38 C13 C 0 1 Y N N 13.935 25.043 3.209 -0.621 1.759 -0.094 C38 9LY 15 9LY C29 C14 C 0 1 Y N N 16.367 25.389 3.773 1.406 1.070 1.196 C29 9LY 16 9LY C30 C15 C 0 1 Y N N 17.699 25.047 3.583 2.770 1.164 1.398 C30 9LY 17 9LY C31 C16 C 0 1 Y N N 17.981 24.046 2.652 3.523 1.995 0.576 C31 9LY 18 9LY N32 N2 N 0 1 Y N N 17.046 23.395 1.941 2.951 2.695 -0.392 N32 9LY 19 9LY C27 C17 C 0 1 Y N N 15.756 23.752 2.150 1.656 2.632 -0.622 C27 9LY 20 9LY N33 N3 N 0 1 Y N N 19.318 23.628 2.403 4.901 2.095 0.775 N33 9LY 21 9LY C34 C18 C 0 1 Y N N 19.750 22.706 1.508 5.760 2.866 0.059 C34 9LY 22 9LY C35 C19 C 0 1 Y N N 21.104 22.636 1.638 7.000 2.678 0.566 C35 9LY 23 9LY C36 C20 C 0 1 Y N N 21.421 23.544 2.643 6.900 1.766 1.623 C36 9LY 24 9LY N37 N4 N 0 1 Y N N 20.352 24.156 3.124 5.645 1.421 1.753 N37 9LY 25 9LY N9 N5 N 0 1 Y N N 13.134 24.405 4.126 -1.407 0.655 0.102 N9 9LY 26 9LY C11 C21 C 0 1 N N S 13.582 23.341 5.067 -0.965 -0.650 0.598 C11 9LY 27 9LY C18 C22 C 0 1 N N N 14.176 23.154 8.936 -2.945 -3.722 1.810 C18 9LY 28 9LY C19 C23 C 0 1 N N N 14.589 24.602 9.223 -3.782 -3.015 2.878 C19 9LY 29 9LY C12 C24 C 0 1 N N N 12.847 22.015 4.730 -0.148 -1.340 -0.464 C12 9LY 30 9LY O14 O1 O 0 1 N N N 12.427 21.267 5.605 -0.336 -1.086 -1.635 O14 9LY 31 9LY N15 N6 N 0 1 N N N 12.711 21.767 3.430 0.793 -2.240 -0.113 N15 9LY 32 9LY C16 C25 C 0 1 N N N 12.063 20.584 2.881 1.666 -2.823 -1.134 C16 9LY 33 9LY C23 C26 C 0 1 N N N 12.474 18.539 1.431 3.084 -4.795 -1.720 C23 9LY 34 9LY C25 C27 C 0 1 N N N 10.276 19.756 1.258 3.767 -2.504 -2.446 C25 9LY 35 9LY C3 C28 C 0 1 Y N N 10.659 24.655 4.628 -3.906 0.324 -0.271 C3 9LY 36 9LY C2 C29 C 0 1 Y N N 9.561 25.376 4.224 -5.051 0.968 -0.694 C2 9LY 37 9LY F6 F2 F 0 1 N N N 8.367 25.151 4.821 -6.228 0.304 -0.710 F6 9LY 38 9LY H1 H1 H 0 1 N N N 10.885 27.338 1.781 -3.778 4.020 -1.403 H1 9LY 39 9LY H2 H2 H 0 1 N N N 12.455 23.656 6.878 -2.789 -1.653 0.042 H2 9LY 40 9LY H3 H3 H 0 1 N N N 14.024 21.771 7.278 -1.128 -3.369 0.709 H3 9LY 41 9LY H4 H4 H 0 1 N N N 15.405 22.915 7.171 -1.121 -2.719 2.366 H4 9LY 42 9LY H5 H5 H 0 1 N N N 14.292 26.601 8.426 -4.840 -1.153 3.108 H5 9LY 43 9LY H6 H6 H 0 1 N N N 12.787 25.633 8.586 -4.847 -1.803 1.451 H6 9LY 44 9LY H7 H7 H 0 1 N N N 15.000 25.291 6.467 -2.420 -0.654 2.903 H7 9LY 45 9LY H8 H8 H 0 1 N N N 13.317 25.857 6.193 -3.352 0.168 1.628 H8 9LY 46 9LY H9 H9 H 0 1 N N N 13.868 19.399 2.831 2.732 -4.058 0.273 H9 9LY 47 9LY H10 H10 H 0 1 N N N 13.581 20.386 1.358 1.324 -4.847 -0.479 H10 9LY 48 9LY H11 H11 H 0 1 N N N 10.889 18.049 0.071 4.834 -3.739 -1.039 H11 9LY 49 9LY H12 H12 H 0 1 N N N 11.762 19.572 -0.309 4.924 -4.300 -2.726 H12 9LY 50 9LY H13 H13 H 0 1 N N N 11.277 21.691 1.204 2.495 -0.924 -1.722 H13 9LY 51 9LY H14 H14 H 0 1 N N N 10.129 21.490 2.571 3.415 -1.767 -0.453 H14 9LY 52 9LY H15 H15 H 0 1 N N N 16.105 26.158 4.485 0.797 0.433 1.820 H15 9LY 53 9LY H16 H16 H 0 1 N N N 18.487 25.537 4.135 3.245 0.598 2.185 H16 9LY 54 9LY H17 H17 H 0 1 N N N 14.987 23.240 1.590 1.226 3.217 -1.421 H17 9LY 55 9LY H18 H18 H 0 1 N N N 19.138 22.137 0.824 5.500 3.512 -0.767 H18 9LY 56 9LY H19 H19 H 0 1 N N N 21.785 22.010 1.081 7.907 3.148 0.217 H19 9LY 57 9LY H20 H20 H 0 1 N N N 22.427 23.728 2.991 7.719 1.411 2.232 H20 9LY 58 9LY H21 H21 H 0 1 N N N 14.646 23.160 4.855 -0.357 -0.513 1.492 H21 9LY 59 9LY H22 H22 H 0 1 N N N 13.121 23.020 9.218 -3.548 -3.868 0.914 H22 9LY 60 9LY H23 H23 H 0 1 N N N 14.804 22.477 9.534 -2.616 -4.690 2.189 H23 9LY 61 9LY H24 H24 H 0 1 N N N 15.672 24.703 9.062 -3.179 -2.869 3.774 H24 9LY 62 9LY H25 H25 H 0 1 N N N 14.351 24.840 10.270 -4.652 -3.625 3.121 H25 9LY 63 9LY H26 H26 H 0 1 N N N 13.079 22.438 2.786 0.891 -2.500 0.817 H26 9LY 64 9LY H27 H27 H 0 1 N N N 11.661 19.972 3.702 1.106 -2.950 -2.061 H27 9LY 65 9LY H28 H28 H 0 1 N N N 12.072 17.861 2.198 3.445 -5.765 -1.378 H28 9LY 66 9LY H29 H29 H 0 1 N N N 13.247 18.016 0.848 2.525 -4.922 -2.647 H29 9LY 67 9LY H30 H30 H 0 1 N N N 9.513 20.099 0.544 4.615 -1.842 -2.621 H30 9LY 68 9LY H31 H31 H 0 1 N N N 9.807 19.108 2.013 3.208 -2.631 -3.373 H31 9LY 69 9LY H32 H32 H 0 1 N N N 10.598 23.917 5.414 -3.951 -0.708 0.045 H32 9LY 70 # 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 9LY C24 C25 SING N N 1 9LY C24 C23 SING N N 2 9LY C25 C26 SING N N 3 9LY C23 C22 SING N N 4 9LY C34 C35 DOUB Y N 5 9LY C34 N33 SING Y N 6 9LY C35 C36 SING Y N 7 9LY N32 C27 DOUB Y N 8 9LY N32 C31 SING Y N 9 9LY C26 C16 SING N N 10 9LY C22 C16 SING N N 11 9LY C27 C28 SING Y N 12 9LY N33 C31 SING N N 13 9LY N33 N37 SING Y N 14 9LY N10 C7 SING Y N 15 9LY N10 C38 DOUB Y N 16 9LY C4 C7 DOUB Y N 17 9LY C4 C1 SING Y N 18 9LY C36 N37 DOUB Y N 19 9LY C31 C30 DOUB Y N 20 9LY F5 C1 SING N N 21 9LY C16 N15 SING N N 22 9LY C7 C8 SING Y N 23 9LY C28 C38 SING N N 24 9LY C28 C29 DOUB Y N 25 9LY C38 N9 SING Y N 26 9LY C1 C2 DOUB Y N 27 9LY N15 C12 SING N N 28 9LY C30 C29 SING Y N 29 9LY C8 N9 SING Y N 30 9LY C8 C3 DOUB Y N 31 9LY N9 C11 SING N N 32 9LY C2 C3 SING Y N 33 9LY C2 F6 SING N N 34 9LY C12 C11 SING N N 35 9LY C12 O14 DOUB N N 36 9LY C11 C13 SING N N 37 9LY C13 C21 SING N N 38 9LY C13 C17 SING N N 39 9LY C21 C20 SING N N 40 9LY C17 C18 SING N N 41 9LY C20 C19 SING N N 42 9LY C18 C19 SING N N 43 9LY C4 H1 SING N N 44 9LY C13 H2 SING N N 45 9LY C17 H3 SING N N 46 9LY C17 H4 SING N N 47 9LY C20 H5 SING N N 48 9LY C20 H6 SING N N 49 9LY C21 H7 SING N N 50 9LY C21 H8 SING N N 51 9LY C22 H9 SING N N 52 9LY C22 H10 SING N N 53 9LY C24 H11 SING N N 54 9LY C24 H12 SING N N 55 9LY C26 H13 SING N N 56 9LY C26 H14 SING N N 57 9LY C29 H15 SING N N 58 9LY C30 H16 SING N N 59 9LY C27 H17 SING N N 60 9LY C34 H18 SING N N 61 9LY C35 H19 SING N N 62 9LY C36 H20 SING N N 63 9LY C11 H21 SING N N 64 9LY C18 H22 SING N N 65 9LY C18 H23 SING N N 66 9LY C19 H24 SING N N 67 9LY C19 H25 SING N N 68 9LY N15 H26 SING N N 69 9LY C16 H27 SING N N 70 9LY C23 H28 SING N N 71 9LY C23 H29 SING N N 72 9LY C25 H30 SING N N 73 9LY C25 H31 SING N N 74 9LY C3 H32 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 9LY SMILES ACDLabs 12.01 "c6c3c(n(c(c1ccc(nc1)n2nccc2)n3)C(C4CCCCC4)C(=O)NC5CCCCC5)cc(c6F)F" 9LY InChI InChI 1.03 "InChI=1S/C29H32F2N6O/c30-22-16-24-25(17-23(22)31)37(28(35-24)20-12-13-26(32-18-20)36-15-7-14-33-36)27(19-8-3-1-4-9-19)29(38)34-21-10-5-2-6-11-21/h7,12-19,21,27H,1-6,8-11H2,(H,34,38)/t27-/m0/s1" 9LY InChIKey InChI 1.03 BAGJAPIDXZLKQM-MHZLTWQESA-N 9LY SMILES_CANONICAL CACTVS 3.385 "Fc1cc2nc(n([C@@H](C3CCCCC3)C(=O)NC4CCCCC4)c2cc1F)c5ccc(nc5)n6cccn6" 9LY SMILES CACTVS 3.385 "Fc1cc2nc(n([CH](C3CCCCC3)C(=O)NC4CCCCC4)c2cc1F)c5ccc(nc5)n6cccn6" 9LY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cnn(c1)c2ccc(cn2)c3nc4cc(c(cc4n3[C@@H](C5CCCCC5)C(=O)NC6CCCCC6)F)F" 9LY SMILES "OpenEye OEToolkits" 2.0.6 "c1cnn(c1)c2ccc(cn2)c3nc4cc(c(cc4n3C(C5CCCCC5)C(=O)NC6CCCCC6)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 9LY "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-N,2-dicyclohexyl-2-{5,6-difluoro-2-[6-(1H-pyrazol-1-yl)pyridin-3-yl]-1H-benzimidazol-1-yl}acetamide" 9LY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-2-[5,6-bis(fluoranyl)-2-(6-pyrazol-1-ylpyridin-3-yl)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 9LY "Create component" 2017-05-19 RCSB 9LY "Initial release" 2017-07-05 RCSB #