data_7NI
# 
_chem_comp.id                                    7NI 
_chem_comp.name                                  7-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                     1999-09-14 
_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                     7NI 
_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        1FOJ 
_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 
7NI N1  N1  N 0  1 Y N N 5.573 11.250 30.133 0.806  1.642  -0.001 N1  7NI 1  
7NI N2  N2  N 0  1 Y N N 6.205 10.649 29.061 2.201  1.741  0.000  N2  7NI 2  
7NI C3  C3  C 0  1 Y N N 7.663 10.604 29.452 2.734  0.552  0.001  C3  7NI 3  
7NI C4  C4  C 0  1 Y N N 8.756 11.441 31.595 1.597  -1.821 0.001  C4  7NI 4  
7NI C5  C5  C 0  1 Y N N 8.529 12.055 32.800 0.387  -2.452 0.001  C5  7NI 5  
7NI C6  C6  C 0  1 Y N N 7.271 12.437 33.184 -0.793 -1.720 0.000  C6  7NI 6  
7NI C7  C7  C 0  1 Y N N 6.203 12.205 32.343 -0.769 -0.354 0.000  C7  7NI 7  
7NI C8  C8  C 0  1 Y N N 6.412 11.575 31.090 0.451  0.318  -0.005 C8  7NI 8  
7NI C9  C9  C 0  1 Y N N 7.689 11.196 30.719 1.649  -0.423 0.001  C9  7NI 9  
7NI N10 N10 N 1  1 N N N 4.984 12.575 32.702 -2.036 0.411  -0.001 N10 7NI 10 
7NI O11 O11 O 0  1 N N N 4.806 13.123 33.773 -3.103 -0.178 -0.001 O11 7NI 11 
7NI O12 O12 O -1 1 N N N 4.040 12.369 31.968 -2.013 1.628  0.004  O12 7NI 12 
7NI H11 1H1 H 0  1 N N N 4.573 11.437 30.211 0.189  2.390  -0.001 H11 7NI 13 
7NI H31 1H3 H 0  1 N N N 8.542 10.212 28.913 3.791  0.329  0.002  H31 7NI 14 
7NI H41 1H4 H 0  1 N N N 9.786 11.147 31.333 2.511  -2.398 0.002  H41 7NI 15 
7NI H51 1H5 H 0  1 N N N 9.378 12.246 33.476 0.347  -3.532 0.002  H51 7NI 16 
7NI H61 1H6 H 0  1 N N N 7.119 12.926 34.160 -1.742 -2.236 0.000  H61 7NI 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 
7NI N1  N2  SING Y N 1  
7NI N1  C8  SING Y N 2  
7NI N1  H11 SING N N 3  
7NI N2  C3  DOUB Y N 4  
7NI C3  C9  SING Y N 5  
7NI C3  H31 SING N N 6  
7NI C4  C5  DOUB Y N 7  
7NI C4  C9  SING Y N 8  
7NI C4  H41 SING N N 9  
7NI C5  C6  SING Y N 10 
7NI C5  H51 SING N N 11 
7NI C6  C7  DOUB Y N 12 
7NI C6  H61 SING N N 13 
7NI C7  C8  SING Y N 14 
7NI C7  N10 SING N N 15 
7NI C8  C9  DOUB Y N 16 
7NI N10 O11 DOUB N N 17 
7NI N10 O12 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 
7NI SMILES           ACDLabs              10.04 [O-][N+](=O)c1cccc2c1nnc2                                            
7NI InChI            InChI                1.02b InChI=1/C7H5N3O2/c11-10(12)6-3-1-2-5-4-8-9-7(5)6/h1-4H,(H,8,9)/f/h9H 
7NI InChIKey         InChI                1.02b PQCAUHUKTBHUSA-BGGKNDAXCA                                            
7NI SMILES_CANONICAL CACTVS               3.341 [O-][N+](=O)c1cccc2cn[nH]c12                                         
7NI SMILES           CACTVS               3.341 [O-][N+](=O)c1cccc2cn[nH]c12                                         
7NI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc2cn[nH]c2c(c1)[N+](=O)[O-]                                       
7NI SMILES           "OpenEye OEToolkits" 1.5.0 c1cc2cn[nH]c2c(c1)[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 
7NI "SYSTEMATIC NAME" ACDLabs              10.04 7-nitro-1H-indazole 
7NI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 7-nitro-1H-indazole 
# 
