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                    2008-10-14 
_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 InChI            InChI                1.02b InChI=1/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)/f/h22H,21H2 
877 InChIKey         InChI                1.02b GKODDLYLEKSDJL-NRMKOEJHCS                                                                                                                            
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                                                                                                       
# 
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 
# 
