data_2HU
# 
_chem_comp.id                                    2HU 
_chem_comp.name                                  5-nitro-1H-indole 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H6 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-10-22 
_chem_comp.pdbx_modified_date                    2013-11-01 
_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                        162.145 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     2HU 
_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        4N97 
_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 
2HU O1  O1  O 0  1 N N N -20.255 2.146  -24.767 3.381  -0.687 0.001  O1  2HU 1  
2HU N2  N2  N 1  1 N N N -21.434 2.173  -25.094 2.565  0.218  0.001  N2  2HU 2  
2HU O3  O3  O -1 1 N N N -21.779 2.794  -26.103 2.941  1.377  -0.004 O3  2HU 3  
2HU C4  C4  C 0  1 Y N N -22.392 1.494  -24.326 1.118  -0.091 0.000  C4  2HU 4  
2HU C5  C5  C 0  1 Y N N -22.027 0.769  -23.184 0.696  -1.413 -0.000 C5  2HU 5  
2HU C6  C6  C 0  1 Y N N -22.996 0.095  -22.441 -0.647 -1.722 -0.000 C6  2HU 6  
2HU C7  C7  C 0  1 Y N N -24.327 0.153  -22.839 -1.591 -0.701 -0.000 C7  2HU 7  
2HU N8  N8  N 0  1 Y N N -25.495 -0.371 -22.362 -2.968 -0.682 -0.001 N8  2HU 8  
2HU C9  C9  C 0  1 Y N N -26.557 -0.002 -23.148 -3.416 0.611  -0.001 C9  2HU 9  
2HU C10 C10 C 0  1 Y N N -26.077 0.783  -24.174 -2.373 1.457  -0.000 C10 2HU 10 
2HU C11 C11 C 0  1 Y N N -24.678 0.868  -23.968 -1.158 0.638  0.000  C11 2HU 11 
2HU C12 C12 C 0  1 Y N N -23.731 1.540  -24.718 0.207  0.929  0.006  C12 2HU 12 
2HU H5  H5  H 0  1 N N N -20.992 0.732  -22.878 1.427  -2.207 -0.000 H5  2HU 13 
2HU H6  H6  H 0  1 N N N -22.715 -0.468 -21.563 -0.965 -2.754 -0.001 H6  2HU 14 
2HU HN8 HN8 H 0  1 N N N -25.566 -0.947 -21.548 -3.536 -1.468 -0.002 HN8 2HU 15 
2HU H9  H9  H 0  1 N N N -27.589 -0.278 -22.990 -4.454 0.907  -0.002 H9  2HU 16 
2HU H10 H10 H 0  1 N N N -26.648 1.238  -24.969 -2.421 2.535  -0.000 H10 2HU 17 
2HU H12 H12 H 0  1 N N N -24.024 2.094  -25.597 0.543  1.955  0.011  H12 2HU 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 
2HU O1  N2  DOUB N N 1  
2HU N2  O3  SING N N 2  
2HU N2  C4  SING N N 3  
2HU C4  C5  DOUB Y N 4  
2HU C4  C12 SING Y N 5  
2HU C5  C6  SING Y N 6  
2HU C6  C7  DOUB Y N 7  
2HU C7  N8  SING Y N 8  
2HU C7  C11 SING Y N 9  
2HU N8  C9  SING Y N 10 
2HU C9  C10 DOUB Y N 11 
2HU C10 C11 SING Y N 12 
2HU C11 C12 DOUB Y N 13 
2HU C5  H5  SING N N 14 
2HU C6  H6  SING N N 15 
2HU N8  HN8 SING N N 16 
2HU C9  H9  SING N N 17 
2HU C10 H10 SING N N 18 
2HU C12 H12 SING N N 19 
# 
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 
2HU SMILES           ACDLabs              12.01 "[O-][N+](=O)c1cc2c(cc1)ncc2"                               
2HU InChI            InChI                1.03  "InChI=1S/C8H6N2O2/c11-10(12)7-1-2-8-6(5-7)3-4-9-8/h1-5,9H" 
2HU InChIKey         InChI                1.03  OZFPSOBLQZPIAV-UHFFFAOYSA-N                                 
2HU SMILES_CANONICAL CACTVS               3.385 "[O-][N+](=O)c1ccc2[nH]ccc2c1"                              
2HU SMILES           CACTVS               3.385 "[O-][N+](=O)c1ccc2[nH]ccc2c1"                              
2HU SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc2c(cc[nH]2)cc1[N+](=O)[O-]"                            
2HU SMILES           "OpenEye OEToolkits" 1.7.6 "c1cc2c(cc[nH]2)cc1[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 
2HU "SYSTEMATIC NAME" ACDLabs              12.01 5-nitro-1H-indole 
2HU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 5-nitro-1H-indole 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
2HU "Create component" 2013-10-22 RCSB 
2HU "Initial release"  2013-11-06 RCSB 
# 
