data_877 # _chem_comp.id 877 _chem_comp.name "N-(4-AMINO-5-CYANO-6-ETHOXYPYRIDIN-2-YL)-2-(4-BROMO-2,5-DIMETHOXYPHENYL)ACETAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H19 Br N4 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-04-18 _chem_comp.pdbx_modified_date 2011-06-04 _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 435.272 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 877 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2GMX _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 877 C1 C1 C 0 1 Y N N 0.668 149.631 52.178 -3.234 0.444 1.200 C1 877 1 877 C2 C2 C 0 1 Y N N 1.962 149.264 52.628 -2.089 1.222 1.117 C2 877 2 877 C3 C3 C 0 1 Y N N 2.466 149.833 53.859 -1.565 1.554 -0.123 C3 877 3 877 C4 C4 C 0 1 Y N N 1.657 150.741 54.600 -2.177 1.101 -1.276 C4 877 4 877 C5 C5 C 0 1 Y N N 0.358 151.113 54.165 -3.319 0.320 -1.194 C5 877 5 877 C6 C6 C 0 1 Y N N -0.134 150.538 52.922 -3.847 -0.008 0.047 C6 877 6 877 C9 C9 C 0 1 N N N 3.834 149.493 54.390 -0.323 2.403 -0.214 C9 877 7 877 C10 C10 C 0 1 N N N 3.776 148.301 55.355 0.896 1.526 -0.087 C10 877 8 877 N13 N13 N 0 1 N N N 3.608 147.118 54.707 2.127 2.072 -0.140 N13 877 9 877 C14 C14 C 0 1 Y N N 3.523 145.844 55.192 3.252 1.253 -0.133 C14 877 10 877 O15 O15 O 0 1 N N N 3.888 148.471 56.568 0.769 0.329 0.061 O15 877 11 877 N16 N16 N 0 1 Y N N 3.019 144.972 54.289 3.104 -0.055 0.031 N16 877 12 877 C17 C17 C 0 1 Y N N 2.879 143.646 54.610 4.138 -0.878 0.046 C17 877 13 877 C18 C18 C 0 1 Y N N 3.254 143.149 55.898 5.442 -0.388 -0.109 C18 877 14 877 C19 C19 C 0 1 Y N N 3.784 144.062 56.858 5.630 0.999 -0.290 C19 877 15 877 C20 C20 C 0 1 Y N N 3.918 145.422 56.498 4.508 1.819 -0.297 C20 877 16 877 O22 O22 O 0 1 N N N -0.421 152.020 54.925 -3.922 -0.125 -2.328 O22 877 17 877 C23 C23 C 0 1 N N N -1.455 151.412 55.702 -3.154 0.371 -3.426 C23 877 18 877 O27 O27 O 0 1 N N N 2.796 148.374 51.937 -1.485 1.667 2.251 O27 877 19 877 C28 C28 C 0 1 N N N 2.184 147.264 51.274 -2.256 1.175 3.349 C28 877 20 877 N33 N33 N 0 1 N N N 4.170 143.674 58.119 6.901 1.530 -0.450 N33 877 21 877 C34 C34 C 0 1 N N N 3.104 141.744 56.223 6.563 -1.279 -0.093 C34 877 22 877 O36 O36 O 0 1 N N N 2.355 142.754 53.665 3.936 -2.207 0.217 O36 877 23 877 C37 C37 C 0 1 N N N 2.858 142.875 52.330 2.526 -2.396 0.350 C37 877 24 877 C38 C38 C 0 1 N N N 1.766 143.266 51.307 2.227 -3.884 0.547 C38 877 25 877 BR BR BR 0 0 N N N -1.855 150.962 52.230 -5.405 -1.074 0.161 BR 877 26 877 N1 N1 N 0 1 N N N 3.009 140.620 56.487 7.452 -1.986 -0.080 N1 877 27 877 H1 H1 H 0 1 N N N 0.287 149.215 51.257 -3.645 0.189 2.166 H1 877 28 877 H4 H4 H 0 1 N N N 2.043 151.158 55.519 -1.766 1.357 -2.242 H4 877 29 877 H91 1H9 H 0 1 N N N 4.490 149.235 53.545 -0.327 3.139 0.591 H91 877 30 877 H92 2H9 H 0 1 N N N 4.223 150.365 54.936 -0.303 2.917 -1.175 H92 877 31 877 HN13 HN13 H 0 0 N N N 3.535 147.193 53.712 2.229 3.036 -0.182 HN13 877 32 877 H20 H20 H 0 1 N N N 4.316 146.136 57.204 4.613 2.886 -0.429 H20 877 33 877 H231 1H23 H 0 0 N N N -1.098 151.256 56.731 -3.141 1.461 -3.397 H231 877 34 877 H232 2H23 H 0 0 N N N -2.337 152.069 55.716 -2.134 -0.007 -3.356 H232 877 35 877 H233 3H23 H 0 0 N N N -1.726 150.443 55.257 -3.601 0.038 -4.363 H233 877 36 877 H281 1H28 H 0 0 N N N 2.027 147.511 50.214 -3.274 1.556 3.278 H281 877 37 877 H282 2H28 H 0 0 N N N 2.839 146.384 51.352 -2.273 0.085 3.322 H282 877 38 877 H283 3H28 H 0 0 N N N 1.215 147.044 51.746 -1.808 1.507 4.286 H283 877 39 877 H331 1H33 H 0 0 N N N 4.264 142.679 58.148 7.016 2.486 -0.570 H331 877 40 877 H332 2H33 H 0 0 N N N 5.047 144.098 58.344 7.675 0.946 -0.443 H332 877 41 877 H371 1H37 H 0 0 N N N 3.281 141.905 52.031 2.025 -2.042 -0.551 H371 877 42 877 H372 2H37 H 0 0 N N N 3.613 143.675 52.331 2.163 -1.836 1.212 H372 877 43 877 H381 1H38 H 0 0 N N N 0.798 143.359 51.821 2.589 -4.445 -0.315 H381 877 44 877 H382 2H38 H 0 0 N N N 2.027 144.228 50.841 2.728 -4.239 1.447 H382 877 45 877 H383 3H38 H 0 0 N N N 1.696 142.489 50.531 1.152 -4.029 0.648 H383 877 46 # 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 877 C1 C2 DOUB Y N 1 877 C1 C6 SING Y N 2 877 C1 H1 SING N N 3 877 C2 C3 SING Y N 4 877 C2 O27 SING N N 5 877 C3 C4 DOUB Y N 6 877 C3 C9 SING N N 7 877 C4 C5 SING Y N 8 877 C4 H4 SING N N 9 877 C5 C6 DOUB Y N 10 877 C5 O22 SING N N 11 877 C6 BR SING N N 12 877 C9 C10 SING N N 13 877 C9 H91 SING N N 14 877 C9 H92 SING N N 15 877 C10 N13 SING N N 16 877 C10 O15 DOUB N N 17 877 N13 C14 SING N N 18 877 N13 HN13 SING N N 19 877 C14 N16 SING Y N 20 877 C14 C20 DOUB Y N 21 877 N16 C17 DOUB Y N 22 877 C17 C18 SING Y N 23 877 C17 O36 SING N N 24 877 C18 C19 DOUB Y N 25 877 C18 C34 SING N N 26 877 C19 C20 SING Y N 27 877 C19 N33 SING N N 28 877 C20 H20 SING N N 29 877 O22 C23 SING N N 30 877 C23 H231 SING N N 31 877 C23 H232 SING N N 32 877 C23 H233 SING N N 33 877 O27 C28 SING N N 34 877 C28 H281 SING N N 35 877 C28 H282 SING N N 36 877 C28 H283 SING N N 37 877 N33 H331 SING N N 38 877 N33 H332 SING N N 39 877 C34 N1 TRIP N N 40 877 O36 C37 SING N N 41 877 C37 C38 SING N N 42 877 C37 H371 SING N N 43 877 C37 H372 SING N N 44 877 C38 H381 SING N N 45 877 C38 H382 SING N N 46 877 C38 H383 SING N N 47 # 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 877 SMILES ACDLabs 10.04 "Brc1c(OC)cc(c(OC)c1)CC(=O)Nc2nc(OCC)c(C#N)c(c2)N" 877 SMILES_CANONICAL CACTVS 3.341 "CCOc1nc(NC(=O)Cc2cc(OC)c(Br)cc2OC)cc(N)c1C#N" 877 SMILES CACTVS 3.341 "CCOc1nc(NC(=O)Cc2cc(OC)c(Br)cc2OC)cc(N)c1C#N" 877 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCOc1c(c(cc(n1)NC(=O)Cc2cc(c(cc2OC)Br)OC)N)C#N" 877 SMILES "OpenEye OEToolkits" 1.5.0 "CCOc1c(c(cc(n1)NC(=O)Cc2cc(c(cc2OC)Br)OC)N)C#N" 877 InChI InChI 1.03 "InChI=1S/C18H19BrN4O4/c1-4-27-18-11(9-20)13(21)8-16(23-18)22-17(24)6-10-5-15(26-3)12(19)7-14(10)25-2/h5,7-8H,4,6H2,1-3H3,(H3,21,22,23,24)" 877 InChIKey InChI 1.03 GKODDLYLEKSDJL-UHFFFAOYSA-N # 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 877 "SYSTEMATIC NAME" ACDLabs 10.04 "N-(4-amino-5-cyano-6-ethoxypyridin-2-yl)-2-(4-bromo-2,5-dimethoxyphenyl)acetamide" 877 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-(4-amino-5-cyano-6-ethoxy-pyridin-2-yl)-2-(4-bromo-2,5-dimethoxy-phenyl)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 877 "Create component" 2006-04-18 RCSB 877 "Modify descriptor" 2011-06-04 RCSB #