data_ZA3
# 
_chem_comp.id                                    ZA3 
_chem_comp.name                                  "TRIHYDROXY-[[(2-NITROPHENYL)CARBONYLAMINO]METHYL]BORON" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H10 B N2 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    -1 
_chem_comp.pdbx_initial_date                     2010-12-15 
_chem_comp.pdbx_modified_date                    2011-07-22 
_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                        240.986 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ZA3 
_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        2Y2I 
_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 
ZA3 O6   O6   O 0  1 N N N 8.279  7.165  40.963 0.311  -1.061 -0.920 O6   ZA3 1  
ZA3 C5   C5   C 0  1 N N N 9.132  8.047  40.908 0.147  -0.205 -0.073 C5   ZA3 2  
ZA3 N4   N4   N 0  1 N N N 9.551  8.660  39.747 1.110  0.036  0.837  N4   ZA3 3  
ZA3 C3   C3   C 0  1 N N N 8.996  8.714  38.504 2.356  -0.734 0.806  C3   ZA3 4  
ZA3 B    B    B -1 1 N N N 9.187  10.110 37.810 3.461  0.074  -0.015 B    ZA3 5  
ZA3 O2   O2   O 0  1 N N N 8.342  10.141 36.526 3.686  1.280  0.588  O2   ZA3 6  
ZA3 O1   O1   O 0  1 N N N 8.818  11.264 38.757 4.624  -0.644 -0.045 O1   ZA3 7  
ZA3 C7   C7   C 0  1 Y N N 9.956  8.336  42.170 -1.108 0.576  -0.045 C7   ZA3 8  
ZA3 C14  C14  C 0  1 Y N N 10.277 7.318  43.073 -2.340 -0.078 0.029  C14  ZA3 9  
ZA3 N15  N15  N 1  1 N N N 10.180 5.918  42.689 -2.393 -1.556 0.080  N15  ZA3 10 
ZA3 O16  O16  O -1 1 N N N 10.175 5.190  41.428 -3.466 -2.129 0.025  O16  ZA3 11 
ZA3 O17  O17  O 0  1 N N N 10.074 4.803  43.641 -1.363 -2.199 0.177  O17  ZA3 12 
ZA3 C8   C8   C 0  1 Y N N 9.960  9.652  42.631 -1.067 1.970  -0.087 C8   ZA3 13 
ZA3 C11  C11  C 0  1 Y N N 10.613 9.975  43.821 -2.242 2.694  -0.061 C11  ZA3 14 
ZA3 C12  C12  C 0  1 Y N N 11.104 8.963  44.647 -3.459 2.039  0.007  C12  ZA3 15 
ZA3 C13  C13  C 0  1 Y N N 10.942 7.637  44.256 -3.507 0.657  0.055  C13  ZA3 16 
ZA3 OXT  OXT  O 0  1 N Y N 10.609 9.807  37.309 3.020  0.279  -1.293 OXT  ZA3 17 
ZA3 H4   H4   H 0  1 N N N 10.417 9.153  39.832 0.979  0.719  1.513  H4   ZA3 18 
ZA3 H31C H31C H 0  0 N N N 9.475  7.947  37.877 2.708  -0.897 1.825  H31C ZA3 19 
ZA3 H32C H32C H 0  0 N N N 7.915  8.543  38.615 2.177  -1.696 0.325  H32C ZA3 20 
ZA3 H2   H2   H 0  1 N N N 7.420  10.147 36.753 4.348  1.826  0.141  H2   ZA3 21 
ZA3 H1   H1   H 0  1 N N N 8.742  10.934 39.645 4.996  -0.827 0.829  H1   ZA3 22 
ZA3 HXT  HXT  H 0  1 N N N 10.605 9.745  36.361 2.197  0.784  -1.349 HXT  ZA3 23 
ZA3 H8   H8   H 0  1 N N N 9.457  10.423 42.066 -0.117 2.482  -0.140 H8   ZA3 24 
ZA3 H13  H13  H 0  1 N N N 11.336 6.846  44.877 -4.460 0.153  0.112  H13  ZA3 25 
ZA3 H11  H11  H 0  1 N N N 10.739 11.010 44.103 -2.211 3.773  -0.093 H11  ZA3 26 
ZA3 H12  H12  H 0  1 N N N 11.602 9.205  45.575 -4.375 2.610  0.028  H12  ZA3 27 
# 
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 
ZA3 O6  C5   DOUB N N 1  
ZA3 C5  N4   SING N N 2  
ZA3 C5  C7   SING N N 3  
ZA3 N4  C3   SING N N 4  
ZA3 C3  B    SING N N 5  
ZA3 B   O2   SING N N 6  
ZA3 B   O1   SING N N 7  
ZA3 B   OXT  SING N N 8  
ZA3 C7  C14  SING Y N 9  
ZA3 C7  C8   DOUB Y N 10 
ZA3 C14 N15  SING N N 11 
ZA3 C14 C13  DOUB Y N 12 
ZA3 N15 O16  SING N N 13 
ZA3 N15 O17  DOUB N N 14 
ZA3 C8  C11  SING Y N 15 
ZA3 C11 C12  DOUB Y N 16 
ZA3 C12 C13  SING Y N 17 
ZA3 N4  H4   SING N N 18 
ZA3 C3  H31C SING N N 19 
ZA3 C3  H32C SING N N 20 
ZA3 O2  H2   SING N N 21 
ZA3 O1  H1   SING N N 22 
ZA3 OXT HXT  SING N N 23 
ZA3 C8  H8   SING N N 24 
ZA3 C13 H13  SING N N 25 
ZA3 C11 H11  SING N N 26 
ZA3 C12 H12  SING N N 27 
# 
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 
ZA3 SMILES_CANONICAL CACTVS               3.352 "O[B-](O)(O)CNC(=O)c1ccccc1[N+]([O-])=O"                                                         
ZA3 SMILES           CACTVS               3.352 "O[B-](O)(O)CNC(=O)c1ccccc1[N+]([O-])=O"                                                         
ZA3 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "[B-](CNC(=O)c1ccccc1[N+](=O)[O-])(O)(O)O"                                                       
ZA3 SMILES           "OpenEye OEToolkits" 1.6.1 "[B-](CNC(=O)c1ccccc1[N+](=O)[O-])(O)(O)O"                                                       
ZA3 InChI            InChI                1.03  "InChI=1S/C8H10BN2O6/c12-8(10-5-9(13,14)15)6-3-1-2-4-7(6)11(16)17/h1-4,13-15H,5H2,(H,10,12)/q-1" 
ZA3 InChIKey         InChI                1.03  YKMUZZUWSQWVEH-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 
ZA3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "trihydroxy-[[(2-nitrophenyl)carbonylamino]methyl]boron" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
ZA3 "Create component"     2010-12-15 EBI  
ZA3 "Modify aromatic_flag" 2011-06-04 RCSB 
ZA3 "Modify descriptor"    2011-06-04 RCSB 
# 
