data_ZZY
# 
_chem_comp.id                                    ZZY 
_chem_comp.name                                  "1-[(2-NITROPHENYL)SULFONYL]-1H-PYRROLO[3,2-B]PYRIDINE-6-CARBOXAMIDE" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H10 N4 O5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2009-03-19 
_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                        346.318 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ZZY 
_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        2WD1 
_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 
ZZY O11  O11  O 0  1 N N N 109.212 22.434 138.444 3.612  -2.299 0.512  O11  ZZY 1  
ZZY C10  C10  C 0  1 N N N 108.096 22.044 138.535 4.006  -1.318 -0.087 C10  ZZY 2  
ZZY N12  N12  N 0  1 N N N 107.719 20.844 138.074 5.239  -1.310 -0.632 N12  ZZY 3  
ZZY C5   C5   C 0  1 Y N N 106.997 22.767 139.142 3.132  -0.136 -0.223 C5   ZZY 4  
ZZY C3   C3   C 0  1 Y N N 105.774 22.166 139.163 1.849  -0.138 0.335  C3   ZZY 5  
ZZY C1   C1   C 0  1 Y N N 104.694 22.828 139.714 1.067  0.997  0.181  C1   ZZY 6  
ZZY C6   C6   C 0  1 Y N N 107.125 24.023 139.680 3.580  1.001  -0.906 C6   ZZY 7  
ZZY N4   N4   N 0  1 Y N N 106.045 24.658 140.219 2.816  2.060  -1.035 N4   ZZY 8  
ZZY C2   C2   C 0  1 Y N N 104.856 24.069 140.235 1.585  2.101  -0.525 C2   ZZY 9  
ZZY C8   C8   C 0  1 Y N N 103.692 24.495 140.725 0.571  3.093  -0.517 C8   ZZY 10 
ZZY C7   C7   C 0  1 Y N N 102.866 23.466 140.438 -0.484 2.601  0.156  C7   ZZY 11 
ZZY N9   N9   N 0  1 Y N N 103.460 22.449 139.841 -0.207 1.335  0.586  N9   ZZY 12 
ZZY S13  S13  S 0  1 N N N 102.730 21.045 139.398 -1.232 0.366  1.454  S13  ZZY 13 
ZZY O16  O16  O 0  1 N N N 101.555 21.161 138.957 -0.477 -0.141 2.546  O16  ZZY 14 
ZZY O15  O15  O 0  1 N N N 103.404 20.450 138.442 -2.437 1.100  1.617  O15  ZZY 15 
ZZY C14  C14  C 0  1 Y N N 102.622 19.891 140.715 -1.626 -1.018 0.437  C14  ZZY 16 
ZZY C21  C21  C 0  1 Y N N 101.642 19.822 141.771 -2.358 -0.838 -0.722 C21  ZZY 17 
ZZY N22  N22  N 1  1 N N N 100.527 20.738 142.006 -2.811 0.517  -1.108 N22  ZZY 18 
ZZY O23  O23  O -1 1 N N N 100.673 21.968 141.858 -3.556 0.662  -2.061 O23  ZZY 19 
ZZY O24  O24  O 0  1 N N N 99.438  20.410 142.333 -2.440 1.488  -0.473 O24  ZZY 20 
ZZY C20  C20  C 0  1 Y N N 103.615 18.932 140.727 -1.198 -2.283 0.795  C20  ZZY 21 
ZZY C18  C18  C 0  1 Y N N 103.675 17.977 141.712 -1.507 -3.368 -0.003 C18  ZZY 22 
ZZY C17  C17  C 0  1 Y N N 102.743 17.946 142.713 -2.245 -3.190 -1.158 C17  ZZY 23 
ZZY C19  C19  C 0  1 Y N N 101.692 18.786 142.698 -2.667 -1.924 -1.520 C19  ZZY 24 
ZZY H121 H121 H 0  0 N N N 106.749 20.652 138.221 5.811  -2.088 -0.547 H121 ZZY 25 
ZZY H122 H122 H 0  0 N N N 108.345 20.205 137.628 5.553  -0.527 -1.110 H122 ZZY 26 
ZZY H3   H3   H 0  1 N N N 105.650 21.176 138.750 1.478  -0.999 0.871  H3   ZZY 27 
ZZY H6   H6   H 0  1 N N N 108.088 24.512 139.677 4.572  1.007  -1.334 H6   ZZY 28 
ZZY H8   H8   H 0  1 N N N 103.467 25.426 141.224 0.635  4.071  -0.970 H8   ZZY 29 
ZZY H7   H7   H 0  1 N N N 101.813 23.474 140.676 -1.411 3.128  0.329  H7   ZZY 30 
ZZY H20  H20  H 0  1 N N N 104.360 18.933 139.945 -0.622 -2.422 1.697  H20  ZZY 31 
ZZY H19  H19  H 0  1 N N N 100.887 18.656 143.406 -3.239 -1.783 -2.425 H19  ZZY 32 
ZZY H18  H18  H 0  1 N N N 104.467 17.242 141.696 -1.173 -4.357 0.276  H18  ZZY 33 
ZZY H17  H17  H 0  1 N N N 102.852 17.240 143.523 -2.486 -4.038 -1.782 H17  ZZY 34 
# 
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 
ZZY O11 C10  DOUB N N 1  
ZZY C10 N12  SING N N 2  
ZZY C10 C5   SING N N 3  
ZZY C5  C3   SING Y N 4  
ZZY C5  C6   DOUB Y N 5  
ZZY C3  C1   DOUB Y N 6  
ZZY C1  C2   SING Y N 7  
ZZY C1  N9   SING Y N 8  
ZZY C6  N4   SING Y N 9  
ZZY N4  C2   DOUB Y N 10 
ZZY C2  C8   SING Y N 11 
ZZY C8  C7   DOUB Y N 12 
ZZY C7  N9   SING Y N 13 
ZZY N9  S13  SING N N 14 
ZZY S13 O16  DOUB N N 15 
ZZY S13 O15  DOUB N N 16 
ZZY S13 C14  SING N N 17 
ZZY C14 C21  SING Y N 18 
ZZY C14 C20  DOUB Y N 19 
ZZY C21 N22  SING N N 20 
ZZY C21 C19  DOUB Y N 21 
ZZY N22 O23  SING N N 22 
ZZY N22 O24  DOUB N N 23 
ZZY C20 C18  SING Y N 24 
ZZY C18 C17  DOUB Y N 25 
ZZY C17 C19  SING Y N 26 
ZZY N12 H121 SING N N 27 
ZZY N12 H122 SING N N 28 
ZZY C3  H3   SING N N 29 
ZZY C6  H6   SING N N 30 
ZZY C8  H8   SING N N 31 
ZZY C7  H7   SING N N 32 
ZZY C20 H20  SING N N 33 
ZZY C19 H19  SING N N 34 
ZZY C18 H18  SING N N 35 
ZZY C17 H17  SING N N 36 
# 
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 
ZZY SMILES           ACDLabs              10.04 "[O-][N+](=O)c1ccccc1S(=O)(=O)n3c2cc(cnc2cc3)C(=O)N"                                                            
ZZY SMILES_CANONICAL CACTVS               3.352 "NC(=O)c1cnc2ccn(c2c1)[S](=O)(=O)c3ccccc3[N+]([O-])=O"                                                          
ZZY SMILES           CACTVS               3.352 "NC(=O)c1cnc2ccn(c2c1)[S](=O)(=O)c3ccccc3[N+]([O-])=O"                                                          
ZZY SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "c1ccc(c(c1)[N+](=O)[O-])S(=O)(=O)n2ccc3c2cc(cn3)C(=O)N"                                                        
ZZY SMILES           "OpenEye OEToolkits" 1.6.1 "c1ccc(c(c1)[N+](=O)[O-])S(=O)(=O)n2ccc3c2cc(cn3)C(=O)N"                                                        
ZZY InChI            InChI                1.03  "InChI=1S/C14H10N4O5S/c15-14(19)9-7-12-10(16-8-9)5-6-17(12)24(22,23)13-4-2-1-3-11(13)18(20)21/h1-8H,(H2,15,19)" 
ZZY InChIKey         InChI                1.03  USLOIFPDNUDIEG-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 
ZZY "SYSTEMATIC NAME" ACDLabs              10.04 "1-[(2-nitrophenyl)sulfonyl]-1H-pyrrolo[3,2-b]pyridine-6-carboxamide" 
ZZY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "1-(2-nitrophenyl)sulfonylpyrrolo[2,3-e]pyridine-6-carboxamide"       
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
ZZY "Create component"     2009-03-19 EBI  
ZZY "Modify aromatic_flag" 2011-06-04 RCSB 
ZZY "Modify descriptor"    2011-06-04 RCSB 
# 
