data_H5J
# 
_chem_comp.id                                    H5J 
_chem_comp.name                                  5-nitro-1,2-benzoxazole 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H4 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-06-11 
_chem_comp.pdbx_modified_date                    2018-07-27 
_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                        164.118 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     H5J 
_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        6DNJ 
_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 
H5J OAB O1 O 0 1 N N N -10.520 -16.816 -8.622 -2.956 -1.386 -0.002 OAB H5J 1  
H5J NAL N1 N 0 1 N N N -9.787  -17.561 -7.662 -2.587 -0.225 -0.001 NAL H5J 2  
H5J OAA O2 O 0 1 N N N -8.435  -18.073 -7.855 -3.408 0.675  0.004  OAA H5J 3  
H5J CAI C1 C 0 1 Y N N -10.350 -17.738 -6.485 -1.141 0.092  -0.000 CAI H5J 4  
H5J CAF C2 C 0 1 Y N N -11.726 -17.659 -6.353 -0.225 -0.922 -0.000 CAF H5J 5  
H5J CAJ C3 C 0 1 Y N N -12.283 -17.826 -5.159 1.140  -0.624 -0.000 CAJ H5J 6  
H5J CAE C4 C 0 1 Y N N -13.560 -17.799 -4.792 2.355  -1.442 0.000  CAE H5J 7  
H5J NAG N2 N 0 1 Y N N -13.626 -18.023 -3.485 3.369  -0.632 0.001  NAG H5J 8  
H5J OAH O3 O 0 1 Y N N -12.358 -18.189 -3.040 2.911  0.705  0.001  OAH H5J 9  
H5J CAK C5 C 0 1 Y N N -11.534 -18.069 -4.080 1.563  0.715  0.000  CAK H5J 10 
H5J CAD C6 C 0 1 Y N N -10.207 -18.145 -4.155 0.615  1.731  0.001  CAD H5J 11 
H5J CAC C7 C 0 1 Y N N -9.569  -17.985 -5.373 -0.727 1.416  -0.005 CAC H5J 12 
H5J H1  H1 H 0 1 N N N -12.343 -17.462 -7.217 -0.555 -1.950 -0.000 H1  H5J 13 
H5J H2  H2 H 0 1 N N N -14.401 -17.624 -5.446 2.399  -2.522 -0.000 H2  H5J 14 
H5J H3  H3 H 0 1 N N N -9.627  -18.332 -3.263 0.928  2.765  0.001  H3  H5J 15 
H5J H4  H4 H 0 1 N N N -8.494  -18.051 -5.451 -1.462 2.207  -0.009 H4  H5J 16 
# 
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 
H5J OAB NAL DOUB N N 1  
H5J OAA NAL DOUB N N 2  
H5J NAL CAI SING N N 3  
H5J CAI CAF DOUB Y N 4  
H5J CAI CAC SING Y N 5  
H5J CAF CAJ SING Y N 6  
H5J CAC CAD DOUB Y N 7  
H5J CAJ CAE SING Y N 8  
H5J CAJ CAK DOUB Y N 9  
H5J CAE NAG DOUB Y N 10 
H5J CAD CAK SING Y N 11 
H5J CAK OAH SING Y N 12 
H5J NAG OAH SING Y N 13 
H5J CAF H1  SING N N 14 
H5J CAE H2  SING N N 15 
H5J CAD H3  SING N N 16 
H5J CAC H4  SING N N 17 
# 
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 
H5J SMILES           ACDLabs              12.01 "O=N(c2cc1cnoc1cc2)=O"                                    
H5J InChI            InChI                1.03  "InChI=1S/C7H4N2O3/c10-9(11)6-1-2-7-5(3-6)4-8-12-7/h1-4H" 
H5J InChIKey         InChI                1.03  TWOYWCWKYDYTIP-UHFFFAOYSA-N                               
H5J SMILES_CANONICAL CACTVS               3.385 "O=[N](=O)c1ccc2oncc2c1"                                  
H5J SMILES           CACTVS               3.385 "O=[N](=O)c1ccc2oncc2c1"                                  
H5J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc2c(cc1N(=O)=O)cno2"                                  
H5J SMILES           "OpenEye OEToolkits" 2.0.6 "c1cc2c(cc1N(=O)=O)cno2"                                  
# 
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 
H5J "SYSTEMATIC NAME" ACDLabs              12.01 5-nitro-1,2-benzoxazole 
H5J "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 5-nitro-1,2-benzoxazole 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
H5J "Create component" 2018-06-11 RCSB 
H5J "Initial release"  2018-08-01 RCSB 
# 
