data_6NI
# 
_chem_comp.id                                    6NI 
_chem_comp.name                                  6-NITROINDAZOLE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H5 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-07-26 
_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                        163.133 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     6NI 
_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        1M8H 
_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 
6NI C6   C6   C 0  1 Y N N 125.379 113.299 31.334 1.120  -0.104 0.000  C6   6NI 1  
6NI C7   C7   C 0  1 Y N N 125.495 114.514 30.622 0.203  0.909  0.006  C7   6NI 2  
6NI C8   C8   C 0  1 Y N N 124.453 115.436 30.689 -1.158 0.611  0.000  C8   6NI 3  
6NI C9   C9   C 0  1 Y N N 123.285 115.169 31.456 -1.571 -0.735 0.000  C9   6NI 4  
6NI C4   C4   C 0  1 Y N N 123.173 113.941 32.158 -0.612 -1.754 0.000  C4   6NI 5  
6NI C5   C5   C 0  1 Y N N 124.222 113.009 32.096 0.714  -1.432 0.000  C5   6NI 6  
6NI N1   N1   N 0  1 Y N N 124.182 116.662 30.185 -2.297 1.374  0.000  N1   6NI 7  
6NI N2   N2   N 0  1 Y N N 123.005 117.228 30.525 -3.412 0.530  -0.001 N2   6NI 8  
6NI C3   C3   C 0  1 Y N N 122.421 116.288 31.330 -3.031 -0.716 -0.001 C3   6NI 9  
6NI N10  N10  N 1  1 N N N 126.420 112.417 31.283 2.565  0.219  0.001  N10  6NI 10 
6NI O11  O11  O -1 1 N N N 126.274 111.104 31.601 3.389  -0.677 0.001  O11  6NI 11 
6NI O12  O12  O 0  1 N N N 127.668 112.852 30.939 2.929  1.382  -0.004 O12  6NI 12 
6NI H71  1H7  H 0  1 N N N 126.391 114.741 30.020 0.531  1.937  0.010  H71  6NI 13 
6NI H41  1H4  H 0  1 N N N 122.272 113.711 32.751 -0.920 -2.789 -0.001 H41  6NI 14 
6NI H51  1H5  H 0  1 N N N 124.138 112.055 32.643 1.455  -2.218 -0.001 H51  6NI 15 
6NI HN11 1HN1 H 0  0 N N N 124.841 117.142 29.572 -2.325 2.343  0.000  HN11 6NI 16 
6NI H31  1H3  H 0  1 N N N 121.429 116.411 31.795 -3.679 -1.580 -0.002 H31  6NI 17 
# 
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 
6NI C6  C7   DOUB Y N 1  
6NI C6  C5   SING Y N 2  
6NI C6  N10  SING N N 3  
6NI C7  C8   SING Y N 4  
6NI C7  H71  SING N N 5  
6NI C8  C9   DOUB Y N 6  
6NI C8  N1   SING Y N 7  
6NI C9  C4   SING Y N 8  
6NI C9  C3   SING Y N 9  
6NI C4  C5   DOUB Y N 10 
6NI C4  H41  SING N N 11 
6NI C5  H51  SING N N 12 
6NI N1  N2   SING Y N 13 
6NI N1  HN11 SING N N 14 
6NI N2  C3   DOUB Y N 15 
6NI C3  H31  SING N N 16 
6NI N10 O11  SING N N 17 
6NI N10 O12  DOUB 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 
6NI SMILES           ACDLabs              10.04 [O-][N+](=O)c1ccc2c(c1)nnc2                                          
6NI InChI            InChI                1.02b InChI=1/C7H5N3O2/c11-10(12)6-2-1-5-4-8-9-7(5)3-6/h1-4H,(H,8,9)/f/h9H 
6NI InChIKey         InChI                1.02b ORZRMRUXSPNQQL-BGGKNDAXCH                                            
6NI SMILES_CANONICAL CACTVS               3.341 [O-][N+](=O)c1ccc2cn[nH]c2c1                                         
6NI SMILES           CACTVS               3.341 [O-][N+](=O)c1ccc2cn[nH]c2c1                                         
6NI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc2cn[nH]c2cc1[N+](=O)[O-]                                         
6NI SMILES           "OpenEye OEToolkits" 1.5.0 c1cc2cn[nH]c2cc1[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 
6NI "SYSTEMATIC NAME" ACDLabs              10.04 6-nitro-1H-indazole 
6NI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 6-nitro-1H-indazole 
# 
