data_BPN
# 
_chem_comp.id                                    BPN 
_chem_comp.name                                  "PARANITROBENZYL ALCOHOL" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H7 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        153.135 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BPN 
_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        1YEG 
_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 
BPN C1  C1  C 0  1 Y N N 10.605 37.646 62.053 0.002  0.305  1.684  C1  BPN 1  
BPN C2  C2  C 0  1 Y N N 10.788 38.917 61.511 -1.204 0.237  1.006  C2  BPN 2  
BPN C3  C3  C 0  1 Y N N 9.803  39.887 61.644 -1.223 0.104  -0.363 C3  BPN 3  
BPN C4  C4  C 0  1 Y N N 8.631  39.585 62.318 -0.013 0.037  -1.074 C4  BPN 4  
BPN C5  C5  C 0  1 Y N N 8.438  38.312 62.860 1.205  0.107  -0.377 C5  BPN 5  
BPN C6  C6  C 0  1 Y N N 9.426  37.340 62.727 1.201  0.246  0.992  C6  BPN 6  
BPN C7  C7  C 0  1 N N N 11.683 36.606 61.916 0.010  0.451  3.184  C7  BPN 7  
BPN N1  N1  N 1  1 N N N 7.592  40.606 62.501 -0.020 -0.093 -2.413 N1  BPN 8  
BPN O1  O1  O 0  1 N N N 12.311 36.300 63.163 0.016  -0.843 3.788  O1  BPN 9  
BPN O4  O4  O 0  1 N N N 7.739  41.769 62.128 1.030  -0.150 -3.025 O4  BPN 10 
BPN O5  O5  O -1 1 N N N 6.558  40.296 63.043 -1.078 -0.153 -3.013 O5  BPN 11 
BPN H2  H2  H 0  1 N N N 11.720 39.157 60.972 -2.133 0.288  1.555  H2  BPN 12 
BPN H3  H3  H 0  1 N N N 9.950  40.892 61.216 -2.165 0.050  -0.889 H3  BPN 13 
BPN H5  H5  H 0  1 N N N 7.503  38.073 63.394 2.140  0.057  -0.914 H5  BPN 14 
BPN H6  H6  H 0  1 N N N 9.275  36.333 63.153 2.136  0.300  1.530  H6  BPN 15 
BPN H71 1H7 H 0  1 N N N 11.290 35.683 61.427 -0.878 0.996  3.501  H71 BPN 16 
BPN H72 2H7 H 0  1 N N N 12.436 36.907 61.151 0.901  0.999  3.491  H72 BPN 17 
BPN HO1 HO1 H 0  1 N N N 12.991 35.643 63.076 0.021  -0.705 4.745  HO1 BPN 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 
BPN C1 C2  DOUB Y N 1  
BPN C1 C6  SING Y N 2  
BPN C1 C7  SING N N 3  
BPN C2 C3  SING Y N 4  
BPN C2 H2  SING N N 5  
BPN C3 C4  DOUB Y N 6  
BPN C3 H3  SING N N 7  
BPN C4 C5  SING Y N 8  
BPN C4 N1  SING N N 9  
BPN C5 C6  DOUB Y N 10 
BPN C5 H5  SING N N 11 
BPN C6 H6  SING N N 12 
BPN C7 O1  SING N N 13 
BPN C7 H71 SING N N 14 
BPN C7 H72 SING N N 15 
BPN N1 O4  DOUB N N 16 
BPN N1 O5  SING N N 17 
BPN O1 HO1 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 
BPN SMILES           ACDLabs              10.04 [O-][N+](=O)c1ccc(cc1)CO                               
BPN InChI            InChI                1.02b InChI=1/C7H7NO3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4,9H,5H2 
BPN InChIKey         InChI                1.02b JKTYGPATCNUWKN-UHFFFAOYAT                              
BPN SMILES_CANONICAL CACTVS               3.341 OCc1ccc(cc1)[N+]([O-])=O                               
BPN SMILES           CACTVS               3.341 OCc1ccc(cc1)[N+]([O-])=O                               
BPN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(ccc1CO)[N+](=O)[O-]                               
BPN SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(ccc1CO)[N+](=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 
BPN "SYSTEMATIC NAME" ACDLabs              10.04 (4-nitrophenyl)methanol 
BPN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (4-nitrophenyl)methanol 
# 
