data_ZZK
# 
_chem_comp.id                                    ZZK 
_chem_comp.name                                  "4-[2-AMINO-5-(1,3-BENZODIOXOL-4-YL)PYRIDIN-3-YL]BENZAMIDE" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H15 N3 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2009-09-15 
_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                        333.341 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ZZK 
_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        2WTD 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
ZZK N01  N01  N 0 1 N N N 35.094 -32.173 13.704 6.417  2.011  -1.197 N01  ZZK 1  
ZZK C02  C02  C 0 1 N N N 34.828 -33.368 12.926 6.119  1.064  -0.286 C02  ZZK 2  
ZZK O03  O03  O 0 1 N N N 34.196 -34.249 13.414 6.991  0.617  0.434  O03  ZZK 3  
ZZK C04  C04  C 0 1 Y N N 35.424 -33.473 11.516 4.734  0.568  -0.162 C04  ZZK 4  
ZZK C05  C05  C 0 1 Y N N 35.523 -32.317 10.727 4.425  -0.415 0.782  C05  ZZK 5  
ZZK C06  C06  C 0 1 Y N N 36.104 -32.382 9.453  3.133  -0.876 0.896  C06  ZZK 6  
ZZK C07  C07  C 0 1 Y N N 36.595 -33.598 8.953  2.132  -0.363 0.069  C07  ZZK 7  
ZZK C08  C08  C 0 1 Y N N 37.166 -33.627 7.682  0.743  -0.860 0.193  C08  ZZK 8  
ZZK C09  C09  C 0 1 Y N N 38.013 -32.617 7.286  -0.321 0.033  0.310  C09  ZZK 9  
ZZK C10  C10  C 0 1 Y N N 38.565 -32.602 6.023  -1.612 -0.487 0.423  C10  ZZK 10 
ZZK C11  C11  C 0 1 Y N N 39.386 -31.547 5.625  -2.779 0.421  0.549  C11  ZZK 11 
ZZK C12  C12  C 0 1 Y N N 39.414 -30.379 6.405  -2.768 1.447  1.493  C12  ZZK 12 
ZZK C13  C13  C 0 1 Y N N 40.201 -29.282 6.026  -3.853 2.291  1.608  C13  ZZK 13 
ZZK C14  C14  C 0 1 Y N N 40.938 -29.338 4.836  -4.956 2.124  0.789  C14  ZZK 14 
ZZK C15  C15  C 0 1 Y N N 40.891 -30.483 4.029  -4.980 1.108  -0.154 C15  ZZK 15 
ZZK O16  O16  O 0 1 N N N 41.525 -30.798 2.780  -5.929 0.741  -1.064 O16  ZZK 16 
ZZK C17  C17  C 0 1 N N N 40.994 -32.063 2.377  -5.580 -0.597 -1.464 C17  ZZK 17 
ZZK O18  O18  O 0 1 N N N 40.226 -32.535 3.492  -4.155 -0.652 -1.265 O18  ZZK 18 
ZZK C19  C19  C 0 1 Y N N 40.104 -31.586 4.414  -3.888 0.255  -0.282 C19  ZZK 19 
ZZK C20  C20  C 0 1 Y N N 38.238 -33.624 5.126  -1.793 -1.868 0.417  C20  ZZK 20 
ZZK N21  N21  N 0 1 Y N N 37.381 -34.621 5.508  -0.765 -2.686 0.306  N21  ZZK 21 
ZZK C22  C22  C 0 1 Y N N 36.831 -34.631 6.763  0.475  -2.239 0.190  C22  ZZK 22 
ZZK N23  N23  N 0 1 N N N 35.921 -35.697 7.130  1.522  -3.140 0.070  N23  ZZK 23 
ZZK C24  C24  C 0 1 Y N N 36.498 -34.753 9.743  2.441  0.618  -0.874 C24  ZZK 24 
ZZK C25  C25  C 0 1 Y N N 35.915 -34.691 11.020 3.730  1.085  -0.986 C25  ZZK 25 
ZZK H011 H011 H 0 0 N N N 34.687 -32.241 14.615 7.327  2.337  -1.278 H011 ZZK 26 
ZZK H012 H012 H 0 0 N N N 35.615 -31.386 13.374 5.722  2.365  -1.774 H012 ZZK 27 
ZZK H05  H05  H 0 1 N N N 35.151 -31.375 11.102 5.199  -0.812 1.421  H05  ZZK 28 
ZZK H25  H25  H 0 1 N N N 35.844 -35.584 11.623 3.967  1.848  -1.713 H25  ZZK 29 
ZZK H06  H06  H 0 1 N N N 36.174 -31.488 8.851  2.894  -1.636 1.625  H06  ZZK 30 
ZZK H24  H24  H 0 1 N N N 36.873 -35.694 9.368  1.666  1.015  -1.514 H24  ZZK 31 
ZZK H09  H09  H 0 1 N N N 38.249 -31.822 7.977  -0.151 1.099  0.312  H09  ZZK 32 
ZZK H20  H20  H 0 1 N N N 38.661 -33.627 4.132  -2.789 -2.275 0.506  H20  ZZK 33 
ZZK H12  H12  H 0 1 N N N 38.823 -30.325 7.307  -1.909 1.581  2.134  H12  ZZK 34 
ZZK H13  H13  H 0 1 N N N 40.239 -28.400 6.648  -3.843 3.084  2.340  H13  ZZK 35 
ZZK H14  H14  H 0 1 N N N 41.545 -28.495 4.539  -5.802 2.788  0.885  H14  ZZK 36 
ZZK H171 H171 H 0 0 N N N 40.359 -31.953 1.485  -6.084 -1.330 -0.834 H171 ZZK 37 
ZZK H172 H172 H 0 0 N N N 41.793 -32.770 2.109  -5.826 -0.760 -2.514 H172 ZZK 38 
ZZK H231 H231 H 0 0 N N N 35.711 -36.249 6.323  2.433  -2.818 -0.012 H231 ZZK 39 
ZZK H232 H232 H 0 0 N N N 36.347 -36.274 7.827  1.343  -4.093 0.067  H232 ZZK 40 
# 
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 
ZZK N01 C02  SING N N 1  
ZZK C02 O03  DOUB N N 2  
ZZK C02 C04  SING N N 3  
ZZK C04 C05  SING Y N 4  
ZZK C04 C25  DOUB Y N 5  
ZZK C05 C06  DOUB Y N 6  
ZZK C06 C07  SING Y N 7  
ZZK C07 C08  SING Y N 8  
ZZK C07 C24  DOUB Y N 9  
ZZK C08 C09  DOUB Y N 10 
ZZK C08 C22  SING Y N 11 
ZZK C09 C10  SING Y N 12 
ZZK C10 C11  SING Y N 13 
ZZK C10 C20  DOUB Y N 14 
ZZK C11 C12  SING Y N 15 
ZZK C11 C19  DOUB Y N 16 
ZZK C12 C13  DOUB Y N 17 
ZZK C13 C14  SING Y N 18 
ZZK C14 C15  DOUB Y N 19 
ZZK C15 O16  SING N N 20 
ZZK C15 C19  SING Y N 21 
ZZK O16 C17  SING N N 22 
ZZK C17 O18  SING N N 23 
ZZK O18 C19  SING N N 24 
ZZK C20 N21  SING Y N 25 
ZZK N21 C22  DOUB Y N 26 
ZZK C22 N23  SING N N 27 
ZZK C24 C25  SING Y N 28 
ZZK N01 H011 SING N N 29 
ZZK N01 H012 SING N N 30 
ZZK C05 H05  SING N N 31 
ZZK C25 H25  SING N N 32 
ZZK C06 H06  SING N N 33 
ZZK C24 H24  SING N N 34 
ZZK C09 H09  SING N N 35 
ZZK C20 H20  SING N N 36 
ZZK C12 H12  SING N N 37 
ZZK C13 H13  SING N N 38 
ZZK C14 H14  SING N N 39 
ZZK C17 H171 SING N N 40 
ZZK C17 H172 SING N N 41 
ZZK N23 H231 SING N N 42 
ZZK N23 H232 SING N N 43 
# 
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 
ZZK SMILES           ACDLabs              10.04 "O=C(N)c1ccc(cc1)c4cc(c2cccc3OCOc23)cnc4N"                                                                                           
ZZK SMILES_CANONICAL CACTVS               3.352 "NC(=O)c1ccc(cc1)c2cc(cnc2N)c3cccc4OCOc34"                                                                                           
ZZK SMILES           CACTVS               3.352 "NC(=O)c1ccc(cc1)c2cc(cnc2N)c3cccc4OCOc34"                                                                                           
ZZK SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "c1cc(c2c(c1)OCO2)c3cc(c(nc3)N)c4ccc(cc4)C(=O)N"                                                                                     
ZZK SMILES           "OpenEye OEToolkits" 1.6.1 "c1cc(c2c(c1)OCO2)c3cc(c(nc3)N)c4ccc(cc4)C(=O)N"                                                                                     
ZZK InChI            InChI                1.03  "InChI=1S/C19H15N3O3/c20-18-15(11-4-6-12(7-5-11)19(21)23)8-13(9-22-18)14-2-1-3-16-17(14)25-10-24-16/h1-9H,10H2,(H2,20,22)(H2,21,23)" 
ZZK InChIKey         InChI                1.03  UBOGEBHIZSQBBD-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 
ZZK "SYSTEMATIC NAME" ACDLabs              10.04 "4-[2-amino-5-(1,3-benzodioxol-4-yl)pyridin-3-yl]benzamide" 
ZZK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "4-[2-amino-5-(1,3-benzodioxol-4-yl)pyridin-3-yl]benzamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
ZZK "Create component"     2009-09-15 EBI  
ZZK "Modify aromatic_flag" 2011-06-04 RCSB 
ZZK "Modify descriptor"    2011-06-04 RCSB 
# 
