data_8NG # _chem_comp.id 8NG _chem_comp.name "N-[4-(2,4-difluorophenoxy)-3-(6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]ethanesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H19 F2 N3 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-02-22 _chem_comp.pdbx_modified_date 2017-06-16 _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 459.466 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8NG _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 5UVW _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 8NG C4 C1 C 0 1 Y N N 63.254 -20.425 9.302 2.984 3.810 -1.571 C4 8NG 1 8NG C5 C2 C 0 1 Y N N 58.124 -17.140 9.964 0.778 -2.838 2.288 C5 8NG 2 8NG C6 C3 C 0 1 Y N N 57.398 -18.880 6.132 -1.574 -0.668 0.539 C6 8NG 3 8NG C7 C4 C 0 1 Y N N 61.622 -21.214 10.895 3.448 3.754 0.782 C7 8NG 4 8NG C8 C5 C 0 1 Y N N 58.061 -16.141 10.906 1.362 -3.973 2.725 C8 8NG 5 8NG C10 C6 C 0 1 Y N N 58.332 -18.441 7.053 -0.228 -0.612 0.186 C10 8NG 6 8NG C13 C7 C 0 1 Y N N 60.997 -19.725 9.150 2.328 1.909 -0.266 C13 8NG 7 8NG C15 C8 C 0 1 Y N N 60.656 -20.459 10.263 2.857 2.507 0.870 C15 8NG 8 8NG C17 C9 C 0 1 N N N 58.515 -16.089 6.428 0.806 -2.142 -1.454 C17 8NG 9 8NG C20 C10 C 0 1 N N N 56.798 -19.937 2.023 -5.558 0.286 -2.377 C20 8NG 10 8NG C21 C11 C 0 1 N N N 58.723 -13.825 5.517 1.781 -3.546 -3.189 C21 8NG 11 8NG C22 C12 C 0 1 N N N 55.936 -19.106 2.954 -4.608 -0.162 -1.265 C22 8NG 12 8NG C1 C13 C 0 1 Y N N 58.095 -21.153 6.474 -1.590 1.719 0.835 C1 8NG 13 8NG C2 C14 C 0 1 Y N N 59.043 -20.728 7.366 -0.254 1.779 0.486 C2 8NG 14 8NG C3 C15 C 0 1 Y N N 62.283 -19.694 8.664 2.393 2.564 -1.487 C3 8NG 15 8NG C9 C16 C 0 1 Y N N 58.271 -16.487 8.715 0.912 -2.799 0.887 C9 8NG 16 8NG C11 C17 C 0 1 Y N N 57.276 -20.233 5.853 -2.252 0.498 0.862 C11 8NG 17 8NG C12 C18 C 0 1 Y N N 59.151 -19.385 7.652 0.432 0.621 0.161 C12 8NG 18 8NG C14 C19 C 0 1 Y N N 62.912 -21.174 10.404 3.511 4.406 -0.438 C14 8NG 19 8NG C16 C20 C 0 1 Y N N 58.288 -15.128 8.918 1.600 -3.958 0.511 C16 8NG 20 8NG C18 C21 C 0 1 N N N 58.381 -17.003 7.407 0.502 -1.854 -0.160 C18 8NG 21 8NG C19 C22 C 0 1 N N N 58.426 -14.126 7.890 1.872 -4.174 -0.854 C19 8NG 22 8NG N23 N1 N 0 1 Y N N 58.167 -14.932 10.267 1.864 -4.662 1.663 N23 8NG 23 8NG N24 N2 N 0 1 N N N 58.539 -14.706 6.637 1.477 -3.283 -1.780 N24 8NG 24 8NG N25 N3 N 0 1 N N N 56.358 -20.828 4.927 -3.605 0.444 1.217 N25 8NG 25 8NG O26 O1 O 0 1 N N N 58.462 -12.915 8.100 2.471 -5.180 -1.199 O26 8NG 26 8NG O27 O2 O 0 1 N N N 54.261 -20.964 3.505 -4.346 2.273 -0.208 O27 8NG 27 8NG O28 O3 O 0 1 N N N 54.455 -19.101 5.173 -5.989 0.743 0.831 O28 8NG 28 8NG O29 O4 O 0 1 N N N 60.063 -18.916 8.560 1.747 0.682 -0.182 O29 8NG 29 8NG F30 F1 F 0 1 N N N 63.888 -21.875 10.991 4.089 5.624 -0.523 F30 8NG 30 8NG F31 F2 F 0 1 N N N 59.388 -20.428 10.709 2.795 1.870 2.060 F31 8NG 31 8NG S32 S1 S 0 1 N N N 55.067 -20.013 4.226 -4.761 0.962 0.150 S32 8NG 32 8NG H4 H1 H 0 1 N N N 64.273 -20.412 8.944 3.038 4.318 -2.522 H4 8NG 33 8NG H5 H2 H 0 1 N N N 58.072 -18.204 10.140 0.291 -2.095 2.902 H5 8NG 34 8NG H6 H3 H 0 1 N N N 56.762 -18.167 5.629 -2.090 -1.617 0.556 H6 8NG 35 8NG H7 H4 H 0 1 N N N 61.375 -21.822 11.753 3.860 4.220 1.665 H7 8NG 36 8NG H8 H5 H 0 1 N N N 57.947 -16.284 11.970 1.422 -4.287 3.757 H8 8NG 37 8NG H17 H6 H 0 1 N N N 58.610 -16.447 5.414 0.511 -1.457 -2.235 H17 8NG 38 8NG H203 H7 H 0 0 N N N 57.282 -19.279 1.286 -5.466 -0.390 -3.228 H203 8NG 39 8NG H202 H8 H 0 0 N N N 57.568 -20.462 2.607 -6.584 0.268 -2.009 H202 8NG 40 8NG H201 H9 H 0 0 N N N 56.169 -20.673 1.501 -5.301 1.298 -2.689 H201 8NG 41 8NG H212 H10 H 0 0 N N N 58.715 -12.782 5.865 2.750 -3.113 -3.438 H212 8NG 42 8NG H213 H11 H 0 0 N N N 59.687 -14.043 5.034 1.808 -4.622 -3.360 H213 8NG 43 8NG H211 H12 H 0 0 N N N 57.908 -13.976 4.794 1.011 -3.097 -3.816 H211 8NG 44 8NG H1 H15 H 0 1 N N N 57.989 -22.206 6.257 -2.121 2.625 1.088 H1 8NG 45 8NG H2 H16 H 0 1 N N N 59.701 -21.440 7.842 0.255 2.731 0.466 H2 8NG 46 8NG H3 H17 H 0 1 N N N 62.525 -19.103 7.793 1.982 2.100 -2.371 H3 8NG 47 8NG H23 H18 H 0 1 N N N 58.157 -14.040 10.719 2.332 -5.511 1.711 H23 8NG 48 8NG H9 H19 H 0 1 N N N 56.586 -18.370 3.449 -4.865 -1.175 -0.954 H9 8NG 49 8NG H10 H20 H 0 1 N N N 55.187 -18.581 2.342 -3.583 -0.145 -1.634 H10 8NG 50 8NG H11 H21 H 0 1 N N N 56.917 -21.156 4.165 -3.865 0.103 2.086 H11 8NG 51 # 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 8NG C4 C3 DOUB Y N 1 8NG C4 C14 SING Y N 2 8NG C5 C8 DOUB Y N 3 8NG C5 C9 SING Y N 4 8NG C6 C10 DOUB Y N 5 8NG C6 C11 SING Y N 6 8NG C7 C15 SING Y N 7 8NG C7 C14 DOUB Y N 8 8NG C8 N23 SING Y N 9 8NG C10 C12 SING Y N 10 8NG C10 C18 SING N N 11 8NG C13 C15 DOUB Y N 12 8NG C13 C3 SING Y N 13 8NG C13 O29 SING N N 14 8NG C15 F31 SING N N 15 8NG C17 C18 DOUB N N 16 8NG C17 N24 SING N N 17 8NG C20 C22 SING N N 18 8NG C21 N24 SING N N 19 8NG C22 S32 SING N N 20 8NG C1 C2 SING Y N 21 8NG C1 C11 DOUB Y N 22 8NG C2 C12 DOUB Y N 23 8NG C9 C16 DOUB Y N 24 8NG C9 C18 SING N N 25 8NG C11 N25 SING N N 26 8NG C12 O29 SING N N 27 8NG C14 F30 SING N N 28 8NG C16 C19 SING N N 29 8NG C16 N23 SING Y N 30 8NG C19 N24 SING N N 31 8NG C19 O26 DOUB N N 32 8NG N25 S32 SING N N 33 8NG O27 S32 DOUB N N 34 8NG O28 S32 DOUB N N 35 8NG C4 H4 SING N N 36 8NG C5 H5 SING N N 37 8NG C6 H6 SING N N 38 8NG C7 H7 SING N N 39 8NG C8 H8 SING N N 40 8NG C17 H17 SING N N 41 8NG C20 H203 SING N N 42 8NG C20 H202 SING N N 43 8NG C20 H201 SING N N 44 8NG C21 H212 SING N N 45 8NG C21 H213 SING N N 46 8NG C21 H211 SING N N 47 8NG C1 H1 SING N N 48 8NG C2 H2 SING N N 49 8NG C3 H3 SING N N 50 8NG N23 H23 SING N N 51 8NG C22 H9 SING N N 52 8NG C22 H10 SING N N 53 8NG N25 H11 SING N N 54 # 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 8NG SMILES ACDLabs 12.01 "c1cc(c(cc1F)F)Oc2c(cc(cc2)NS(CC)(=O)=O)C4=CN(C)C(c3c4ccn3)=O" 8NG InChI InChI 1.03 "InChI=1S/C22H19F2N3O4S/c1-3-32(29,30)26-14-5-7-19(31-20-6-4-13(23)10-18(20)24)16(11-14)17-12-27(2)22(28)21-15(17)8-9-25-21/h4-12,25-26H,3H2,1-2H3" 8NG InChIKey InChI 1.03 RDONXGFGWSSFMY-UHFFFAOYSA-N 8NG SMILES_CANONICAL CACTVS 3.385 "CC[S](=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(c1)C3=CN(C)C(=O)c4[nH]ccc34" 8NG SMILES CACTVS 3.385 "CC[S](=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(c1)C3=CN(C)C(=O)c4[nH]ccc34" 8NG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCS(=O)(=O)Nc1ccc(c(c1)C2=CN(C(=O)c3c2cc[nH]3)C)Oc4ccc(cc4F)F" 8NG SMILES "OpenEye OEToolkits" 2.0.6 "CCS(=O)(=O)Nc1ccc(c(c1)C2=CN(C(=O)c3c2cc[nH]3)C)Oc4ccc(cc4F)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 8NG "SYSTEMATIC NAME" ACDLabs 12.01 "N-[4-(2,4-difluorophenoxy)-3-(6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]ethanesulfonamide" 8NG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[4-[2,4-bis(fluoranyl)phenoxy]-3-(6-methyl-7-oxidanylidene-1~{H}-pyrrolo[2,3-c]pyridin-4-yl)phenyl]ethanesulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8NG "Create component" 2017-02-22 RCSB 8NG "Initial release" 2017-06-21 RCSB #