data_893
# 
_chem_comp.id                                    893 
_chem_comp.name                                  5-CYANO-N-(2,5-DIMETHOXYBENZYL)-6-ETHOXYPYRIDINE-2-CARBOXAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H19 N3 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "5-CYANO-N-(2,5-DIMETHOXYBENZYL)-6-ETHOXYPICOLINAMIDE; 5-CYANO-N-(2,5-DIMETHOXYBENZYL)-6-ETHOXYPYRIDINE-2-CARBOXAMIDE" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-06-09 
_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                        341.361 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     893 
_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        2H96 
_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 
893 C1   C1   C 0 1 Y N N 20.093 109.277 55.836 -4.007 0.424  -1.331 C1   893 1  
893 C2   C2   C 0 1 Y N N 19.482 107.987 55.250 -2.992 -0.503 -1.145 C2   893 2  
893 C3   C3   C 0 1 Y N N 18.047 108.148 54.712 -2.670 -0.930 0.135  C3   893 3  
893 C4   C4   C 0 1 Y N N 17.407 109.392 54.783 -3.352 -0.425 1.224  C4   893 4  
893 C5   C5   C 0 1 Y N N 18.026 110.535 55.334 -4.363 0.506  1.039  C5   893 5  
893 C6   C6   C 0 1 Y N N 19.351 110.474 55.853 -4.689 0.930  -0.241 C6   893 6  
893 C9   C9   C 0 1 N N N 17.307 107.004 54.109 -1.571 -1.942 0.337  C9   893 7  
893 N1   N1   N 0 1 N N N 17.821 106.671 52.782 -0.271 -1.270 0.267  N1   893 8  
893 C8   C8   C 0 1 N N N 17.008 106.505 51.715 0.864  -1.982 0.420  C8   893 9  
893 C14  C14  C 0 1 Y N N 17.715 106.170 50.461 2.180  -1.303 0.349  C14  893 10 
893 N16  N16  N 0 1 Y N N 19.079 106.051 50.456 2.229  0.007  0.134  N16  893 11 
893 C17  C17  C 0 1 Y N N 19.728 105.735 49.291 3.376  0.655  0.063  C17  893 12 
893 C18  C18  C 0 1 Y N N 19.012 105.530 48.095 4.594  -0.031 0.209  C18  893 13 
893 C19  C19  C 0 1 Y N N 17.607 105.654 48.101 4.572  -1.410 0.442  C19  893 14 
893 C20  C20  C 0 1 Y N N 16.942 105.977 49.294 3.346  -2.047 0.509  C20  893 15 
893 O22  O22  O 0 1 N N N 17.269 111.706 55.340 -5.034 1.004  2.111  O22  893 16 
893 C23  C23  C 0 1 N N N 17.538 112.601 54.262 -5.999 1.927  1.602  C23  893 17 
893 O27  O27  O 0 1 N N N 20.127 106.749 55.185 -2.321 -1.000 -2.217 O27  893 18 
893 C28  C28  C 0 1 N N N 21.178 106.643 54.253 -2.882 -0.385 -3.378 C28  893 19 
893 C34  C34  C 0 1 N N N 19.681 105.199 46.879 5.838  0.674  0.131  C34  893 20 
893 N35  N35  N 0 1 N N N 20.190 104.943 45.875 6.825  1.233  0.070  N35  893 21 
893 O36  O36  O 0 1 N N N 21.128 105.614 49.301 3.379  1.991  -0.159 O36  893 22 
893 C37  C37  C 0 1 N N N 21.777 105.914 50.527 2.013  2.395  -0.269 C37  893 23 
893 C7   C7   C 0 1 N N N 22.022 104.600 51.278 1.946  3.903  -0.521 C7   893 24 
893 O1   O1   O 0 1 N N N 15.781 106.624 51.795 0.808  -3.179 0.616  O1   893 25 
893 H1   H1   H 0 1 N N N 21.096 109.262 56.236 -4.261 0.754  -2.327 H1   893 26 
893 H4   H4   H 0 1 N N N 16.401 109.480 54.401 -3.098 -0.755 2.221  H4   893 27 
893 H6   H6   H 0 1 N N N 19.797 111.366 56.269 -5.476 1.655  -0.386 H6   893 28 
893 H91  1H9  H 0 1 N N N 16.245 107.277 54.019 -1.630 -2.702 -0.442 H91  893 29 
893 H92  2H9  H 0 1 N N N 17.437 106.127 54.760 -1.685 -2.412 1.313  H92  893 30 
893 HN1  HN1  H 0 1 N N N 18.807 106.562 52.659 -0.226 -0.314 0.110  HN1  893 31 
893 H19  H19  H 0 1 N N N 17.045 105.501 47.191 5.491  -1.964 0.563  H19  893 32 
893 H20  H20  H 0 1 N N N 15.867 106.076 49.319 3.293  -3.112 0.685  H20  893 33 
893 H231 1H23 H 0 0 N N N 17.607 113.629 54.647 -6.565 2.354  2.430  H231 893 34 
893 H232 2H23 H 0 0 N N N 18.489 112.324 53.784 -5.490 2.724  1.061  H232 893 35 
893 H233 3H23 H 0 0 N N N 16.725 112.540 53.524 -6.679 1.406  0.928  H233 893 36 
893 H281 1H28 H 0 0 N N N 20.764 106.615 53.234 -3.943 -0.627 -3.440 H281 893 37 
893 H282 2H28 H 0 0 N N N 21.846 107.511 54.354 -2.759 0.696  -3.312 H282 893 38 
893 H283 3H28 H 0 0 N N N 21.745 105.720 54.443 -2.373 -0.755 -4.268 H283 893 39 
893 H371 1H37 H 0 0 N N N 22.736 106.415 50.329 1.488  2.158  0.656  H371 893 40 
893 H372 2H37 H 0 0 N N N 21.149 106.584 51.133 1.544  1.867  -1.099 H372 893 41 
893 H71  1H7  H 0 1 N N N 22.081 103.771 50.558 2.471  4.140  -1.447 H71  893 42 
893 H72  2H7  H 0 1 N N N 22.967 104.668 51.837 0.904  4.211  -0.605 H72  893 43 
893 H73  3H7  H 0 1 N N N 21.194 104.419 51.979 2.415  4.431  0.309  H73  893 44 
# 
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 
893 C1  C2   DOUB Y N 1  
893 C1  C6   SING Y N 2  
893 C1  H1   SING N N 3  
893 C2  C3   SING Y N 4  
893 C2  O27  SING N N 5  
893 C3  C4   DOUB Y N 6  
893 C3  C9   SING N N 7  
893 C4  C5   SING Y N 8  
893 C4  H4   SING N N 9  
893 C5  C6   DOUB Y N 10 
893 C5  O22  SING N N 11 
893 C6  H6   SING N N 12 
893 C9  N1   SING N N 13 
893 C9  H91  SING N N 14 
893 C9  H92  SING N N 15 
893 N1  C8   SING N N 16 
893 N1  HN1  SING N N 17 
893 C8  C14  SING N N 18 
893 C8  O1   DOUB N N 19 
893 C14 N16  SING Y N 20 
893 C14 C20  DOUB Y N 21 
893 N16 C17  DOUB Y N 22 
893 C17 C18  SING Y N 23 
893 C17 O36  SING N N 24 
893 C18 C19  DOUB Y N 25 
893 C18 C34  SING N N 26 
893 C19 C20  SING Y N 27 
893 C19 H19  SING N N 28 
893 C20 H20  SING N N 29 
893 O22 C23  SING N N 30 
893 C23 H231 SING N N 31 
893 C23 H232 SING N N 32 
893 C23 H233 SING N N 33 
893 O27 C28  SING N N 34 
893 C28 H281 SING N N 35 
893 C28 H282 SING N N 36 
893 C28 H283 SING N N 37 
893 C34 N35  TRIP N N 38 
893 O36 C37  SING N N 39 
893 C37 C7   SING N N 40 
893 C37 H371 SING N N 41 
893 C37 H372 SING N N 42 
893 C7  H71  SING N N 43 
893 C7  H72  SING N N 44 
893 C7  H73  SING N N 45 
# 
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 
893 SMILES           ACDLabs              10.04 O=C(c1nc(OCC)c(C#N)cc1)NCc2cc(OC)ccc2OC                                                                                         
893 InChI            InChI                1.02b InChI=1/C18H19N3O4/c1-4-25-18-12(10-19)5-7-15(21-18)17(22)20-11-13-9-14(23-2)6-8-16(13)24-3/h5-9H,4,11H2,1-3H3,(H,20,22)/f/h20H 
893 InChIKey         InChI                1.02b VEGKZYFYGCWXMN-UYBDAZJACE                                                                                                       
893 SMILES_CANONICAL CACTVS               3.341 CCOc1nc(ccc1C#N)C(=O)NCc2cc(OC)ccc2OC                                                                                           
893 SMILES           CACTVS               3.341 CCOc1nc(ccc1C#N)C(=O)NCc2cc(OC)ccc2OC                                                                                           
893 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCOc1c(ccc(n1)C(=O)NCc2cc(ccc2OC)OC)C#N                                                                                         
893 SMILES           "OpenEye OEToolkits" 1.5.0 CCOc1c(ccc(n1)C(=O)NCc2cc(ccc2OC)OC)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 
893 "SYSTEMATIC NAME" ACDLabs              10.04 5-cyano-N-(2,5-dimethoxybenzyl)-6-ethoxypyridine-2-carboxamide          
893 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 5-cyano-N-[(2,5-dimethoxyphenyl)methyl]-6-ethoxy-pyridine-2-carboxamide 
# 
