data_6YA # _chem_comp.id 6YA _chem_comp.name "3-[[5-chloranyl-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-1-[2,2,2-tris(fluoranyl)ethyl]imidazo[4,5-c]pyridin-2-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H20 Cl F3 N4 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-07-22 _chem_comp.pdbx_modified_date 2017-07-28 _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 500.922 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6YA _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 5KWW _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 6YA C10 C1 C 0 1 Y N N 22.100 16.748 22.515 3.005 -2.842 -0.296 C10 6YA 1 6YA C13 C2 C 0 1 N N N 19.201 15.730 19.277 4.329 1.883 -0.949 C13 6YA 2 6YA C17 C3 C 0 1 N N N 18.283 13.813 17.288 6.033 4.054 -0.382 C17 6YA 3 6YA C20 C4 C 0 1 N N N 19.014 20.034 18.310 -1.772 1.576 -0.105 C20 6YA 4 6YA C24 C5 C 0 1 Y N N 20.954 21.252 18.588 -2.740 0.585 -1.840 C24 6YA 5 6YA C28 C6 C 0 1 Y N N 21.926 21.392 16.333 -5.067 0.769 -1.289 C28 6YA 6 6YA C01 C7 C 0 1 Y N N 21.629 20.371 22.255 -0.348 -1.573 -0.780 C01 6YA 7 6YA C02 C8 C 0 1 Y N N 20.571 19.936 21.439 0.374 -0.557 -1.278 C02 6YA 8 6YA N03 N1 N 0 1 Y N N 20.602 18.561 21.404 1.709 -0.845 -1.187 N03 6YA 9 6YA C04 C9 C 0 1 Y N N 21.657 18.078 22.206 1.883 -2.085 -0.613 C04 6YA 10 6YA C05 C10 C 0 1 Y N N 22.331 19.180 22.760 0.602 -2.595 -0.334 C05 6YA 11 6YA C06 C11 C 0 1 Y N N 23.459 18.982 23.620 0.466 -3.852 0.258 C06 6YA 12 6YA C07 C12 C 0 1 Y N N 23.899 17.654 23.916 1.591 -4.586 0.564 C07 6YA 13 6YA CL8 CL1 CL 0 0 N N N 25.265 17.381 24.957 1.428 -6.150 1.300 CL8 6YA 14 6YA C09 C13 C 0 1 Y N N 23.220 16.554 23.363 2.855 -4.081 0.288 C09 6YA 15 6YA C11 C14 C 0 1 N N N 19.632 17.747 20.656 2.792 0.036 -1.633 C11 6YA 16 6YA C12 C15 C 0 1 N N N 20.236 16.836 19.574 3.260 0.902 -0.462 C12 6YA 17 6YA S14 S1 S 0 1 N N N 19.576 14.894 17.725 4.832 2.958 0.423 S14 6YA 18 6YA O15 O1 O 0 1 N N N 20.837 14.187 17.805 3.711 3.733 0.825 O15 6YA 19 6YA O16 O2 O 0 1 N N N 19.848 15.815 16.691 5.514 2.171 1.389 O16 6YA 20 6YA C18 C16 C 0 1 N N N 19.572 20.835 20.698 -0.200 0.712 -1.853 C18 6YA 21 6YA N19 N2 N 0 1 N N N 19.826 20.715 19.263 -1.524 0.955 -1.275 N19 6YA 22 6YA O21 O3 O 0 1 N N N 17.953 19.444 18.545 -0.925 2.026 0.643 O21 6YA 23 6YA N22 N3 N 0 1 N N N 19.633 20.162 17.047 -3.102 1.627 0.108 N22 6YA 24 6YA C23 C17 C 0 1 Y N N 20.841 20.915 17.226 -3.740 1.013 -0.959 C23 6YA 25 6YA C25 C18 C 0 1 Y N N 22.064 22.007 19.043 -3.106 -0.067 -3.005 C25 6YA 26 6YA N26 N4 N 0 1 Y N N 23.032 22.419 18.167 -4.379 -0.282 -3.278 N26 6YA 27 6YA C27 C19 C 0 1 Y N N 22.980 22.128 16.853 -5.347 0.110 -2.470 C27 6YA 28 6YA C29 C20 C 0 1 N N N 19.142 19.606 15.809 -3.760 2.227 1.271 C29 6YA 29 6YA C30 C21 C 0 1 N N N 17.941 20.381 15.236 -3.918 1.171 2.367 C30 6YA 30 6YA F31 F1 F 0 1 N N N 17.029 20.705 16.230 -2.657 0.701 2.747 F31 6YA 31 6YA F32 F2 F 0 1 N N N 17.340 19.602 14.335 -4.557 1.741 3.474 F32 6YA 32 6YA F33 F3 F 0 1 N N N 18.365 21.503 14.646 -4.687 0.107 1.883 F33 6YA 33 6YA H1 H1 H 0 1 N N N 21.581 15.896 22.102 3.992 -2.462 -0.510 H1 6YA 34 6YA H2 H2 H 0 1 N N N 18.201 16.182 19.209 5.194 1.327 -1.311 H2 6YA 35 6YA H3 H3 H 0 1 N N N 19.216 14.994 20.095 3.923 2.490 -1.757 H3 6YA 36 6YA H4 H4 H 0 1 N N N 18.097 13.110 18.114 6.421 4.766 0.347 H4 6YA 37 6YA H5 H5 H 0 1 N N N 17.371 14.394 17.089 6.854 3.461 -0.784 H5 6YA 38 6YA H6 H6 H 0 1 N N N 18.564 13.251 16.385 5.545 4.595 -1.193 H6 6YA 39 6YA H7 H7 H 0 1 N N N 21.895 21.166 15.277 -5.864 1.087 -0.635 H7 6YA 40 6YA H8 H8 H 0 1 N N N 21.882 21.398 22.473 -1.425 -1.627 -0.720 H8 6YA 41 6YA H9 H9 H 0 1 N N N 23.975 19.831 24.043 -0.515 -4.247 0.475 H9 6YA 42 6YA H10 H10 H 0 1 N N N 23.555 15.552 23.586 3.729 -4.668 0.528 H10 6YA 43 6YA H11 H11 H 0 1 N N N 18.920 18.429 20.168 3.625 -0.568 -1.995 H11 6YA 44 6YA H12 H12 H 0 1 N N N 19.095 17.111 21.375 2.431 0.677 -2.438 H12 6YA 45 6YA H13 H13 H 0 1 N N N 21.172 16.388 19.938 3.679 0.264 0.316 H13 6YA 46 6YA H14 H14 H 0 1 N N N 20.438 17.417 18.662 2.413 1.458 -0.060 H14 6YA 47 6YA H15 H15 H 0 1 N N N 19.706 21.880 21.014 0.458 1.548 -1.617 H15 6YA 48 6YA H16 H16 H 0 1 N N N 18.544 20.513 20.922 -0.288 0.613 -2.935 H16 6YA 49 6YA H17 H17 H 0 1 N N N 22.147 22.259 20.090 -2.345 -0.400 -3.695 H17 6YA 50 6YA H18 H18 H 0 1 N N N 23.767 22.471 16.198 -6.375 -0.086 -2.738 H18 6YA 51 6YA H19 H19 H 0 1 N N N 18.834 18.566 15.990 -3.155 3.052 1.646 H19 6YA 52 6YA H20 H20 H 0 1 N N N 19.956 19.624 15.069 -4.743 2.599 0.980 H20 6YA 53 # 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 6YA F32 C30 SING N N 1 6YA F33 C30 SING N N 2 6YA C30 C29 SING N N 3 6YA C30 F31 SING N N 4 6YA C29 N22 SING N N 5 6YA C28 C27 DOUB Y N 6 6YA C28 C23 SING Y N 7 6YA O16 S14 DOUB N N 8 6YA C27 N26 SING Y N 9 6YA N22 C23 SING N N 10 6YA N22 C20 SING N N 11 6YA C23 C24 DOUB Y N 12 6YA C17 S14 SING N N 13 6YA S14 O15 DOUB N N 14 6YA S14 C13 SING N N 15 6YA N26 C25 DOUB Y N 16 6YA C20 O21 DOUB N N 17 6YA C20 N19 SING N N 18 6YA C24 C25 SING Y N 19 6YA C24 N19 SING N N 20 6YA N19 C18 SING N N 21 6YA C13 C12 SING N N 22 6YA C12 C11 SING N N 23 6YA C11 N03 SING N N 24 6YA C18 C02 SING N N 25 6YA N03 C02 SING Y N 26 6YA N03 C04 SING Y N 27 6YA C02 C01 DOUB Y N 28 6YA C04 C10 DOUB Y N 29 6YA C04 C05 SING Y N 30 6YA C01 C05 SING Y N 31 6YA C10 C09 SING Y N 32 6YA C05 C06 DOUB Y N 33 6YA C09 C07 DOUB Y N 34 6YA C06 C07 SING Y N 35 6YA C07 CL8 SING N N 36 6YA C10 H1 SING N N 37 6YA C13 H2 SING N N 38 6YA C13 H3 SING N N 39 6YA C17 H4 SING N N 40 6YA C17 H5 SING N N 41 6YA C17 H6 SING N N 42 6YA C28 H7 SING N N 43 6YA C01 H8 SING N N 44 6YA C06 H9 SING N N 45 6YA C09 H10 SING N N 46 6YA C11 H11 SING N N 47 6YA C11 H12 SING N N 48 6YA C12 H13 SING N N 49 6YA C12 H14 SING N N 50 6YA C18 H15 SING N N 51 6YA C18 H16 SING N N 52 6YA C25 H17 SING N N 53 6YA C27 H18 SING N N 54 6YA C29 H19 SING N N 55 6YA C29 H20 SING N N 56 # 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 6YA InChI InChI 1.03 "InChI=1S/C21H20ClF3N4O3S/c1-33(31,32)8-2-7-27-16(10-14-9-15(22)3-4-17(14)27)12-28-19-11-26-6-5-18(19)29(20(28)30)13-21(23,24)25/h3-6,9-11H,2,7-8,12-13H2,1H3" 6YA InChIKey InChI 1.03 GTQTUABHRCWVLL-UHFFFAOYSA-N 6YA SMILES_CANONICAL CACTVS 3.385 "C[S](=O)(=O)CCCn1c(CN2C(=O)N(CC(F)(F)F)c3ccncc23)cc4cc(Cl)ccc14" 6YA SMILES CACTVS 3.385 "C[S](=O)(=O)CCCn1c(CN2C(=O)N(CC(F)(F)F)c3ccncc23)cc4cc(Cl)ccc14" 6YA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CS(=O)(=O)CCCn1c2ccc(cc2cc1CN3c4cnccc4N(C3=O)CC(F)(F)F)Cl" 6YA SMILES "OpenEye OEToolkits" 2.0.5 "CS(=O)(=O)CCCn1c2ccc(cc2cc1CN3c4cnccc4N(C3=O)CC(F)(F)F)Cl" # 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 6YA "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "3-[[5-chloranyl-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-1-[2,2,2-tris(fluoranyl)ethyl]imidazo[4,5-c]pyridin-2-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6YA "Create component" 2016-07-22 RCSB 6YA "Initial release" 2017-08-02 RCSB #