data_NPB
# 
_chem_comp.id                                    NPB 
_chem_comp.name                                  "3-NITROPHENYLBORONIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H6 B N O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-11-19 
_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                        166.927 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NPB 
_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        1KDS 
_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 
NPB B    B    B 0  1 N N N 26.492 5.297 16.869 2.538  0.499  -0.001 B    NPB 1  
NPB OB1  OB1  O 0  1 N N N 25.422 4.264 17.027 3.749  -0.244 -0.001 OB1  NPB 2  
NPB OB2  OB2  O 0  1 N N N 26.590 6.310 17.864 2.577  1.918  0.000  OB2  NPB 3  
NPB CP1  CP1  C 0  1 Y N N 26.008 6.088 15.598 1.158  -0.250 0.000  CP1  NPB 4  
NPB CP2  CP2  C 0  1 Y N N 25.367 5.421 14.595 -0.031 0.477  0.006  CP2  NPB 5  
NPB CP3  CP3  C 0  1 Y N N 24.887 6.057 13.491 -1.242 -0.186 0.000  CP3  NPB 6  
NPB NT   NT   N 1  1 N N N 24.138 5.290 12.428 -2.505 0.584  -0.001 NT   NPB 7  
NPB O1   O1   O 0  1 N N N 23.571 5.857 11.565 -3.574 0.001  -0.001 O1   NPB 8  
NPB O2   O2   O -1 1 N N N 24.003 4.105 12.511 -2.477 1.802  -0.001 O2   NPB 9  
NPB CP4  CP4  C 0  1 Y N N 25.064 7.451 13.374 -1.276 -1.569 0.000  CP4  NPB 10 
NPB CP5  CP5  C 0  1 Y N N 25.719 8.141 14.385 -0.098 -2.295 0.000  CP5  NPB 11 
NPB CP6  CP6  C 0  1 Y N N 26.188 7.433 15.500 1.118  -1.643 -0.001 CP6  NPB 12 
NPB HO11 1HO1 H 0  0 N N N 25.357 3.588 16.363 4.471  0.399  -0.001 HO11 NPB 13 
NPB HO21 1HO2 H 0  0 N N N 27.270 6.966 17.764 3.510  2.173  -0.001 HO21 NPB 14 
NPB HC21 1HC2 H 0  0 N N N 25.232 4.330 14.680 -0.006 1.557  0.006  HC21 NPB 15 
NPB HC41 1HC4 H 0  0 N N N 24.691 8.001 12.494 -2.225 -2.083 0.001  HC41 NPB 16 
NPB HC51 1HC5 H 0  0 N N N 25.864 9.231 14.304 -0.130 -3.375 0.000  HC51 NPB 17 
NPB HC61 1HC6 H 0  0 N N N 26.713 7.948 16.322 2.036  -2.211 -0.001 HC61 NPB 18 
# 
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 
NPB B   OB1  SING N N 1  
NPB B   OB2  SING N N 2  
NPB B   CP1  SING N N 3  
NPB OB1 HO11 SING N N 4  
NPB OB2 HO21 SING N N 5  
NPB CP1 CP2  DOUB Y N 6  
NPB CP1 CP6  SING Y N 7  
NPB CP2 CP3  SING Y N 8  
NPB CP2 HC21 SING N N 9  
NPB CP3 NT   SING N N 10 
NPB CP3 CP4  DOUB Y N 11 
NPB NT  O1   DOUB N N 12 
NPB NT  O2   SING N N 13 
NPB CP4 CP5  SING Y N 14 
NPB CP4 HC41 SING N N 15 
NPB CP5 CP6  DOUB Y N 16 
NPB CP5 HC51 SING N N 17 
NPB CP6 HC61 SING N N 18 
# 
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 
NPB SMILES           ACDLabs              10.04 [O-][N+](=O)c1cc(B(O)O)ccc1                               
NPB InChI            InChI                1.02b InChI=1/C6H6BNO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4,9-10H 
NPB InChIKey         InChI                1.02b ZNRGSYUVFVNSAW-UHFFFAOYAO                                 
NPB SMILES_CANONICAL CACTVS               3.341 OB(O)c1cccc(c1)[N+]([O-])=O                               
NPB SMILES           CACTVS               3.341 OB(O)c1cccc(c1)[N+]([O-])=O                               
NPB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 B(c1cccc(c1)[N+](=O)[O-])(O)O                             
NPB SMILES           "OpenEye OEToolkits" 1.5.0 B(c1cccc(c1)[N+](=O)[O-])(O)O                             
# 
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 
NPB "SYSTEMATIC NAME" ACDLabs              10.04 "(3-nitrophenyl)boronic acid" 
NPB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3-nitrophenyl)boronic acid" 
# 
