data_5NI
# 
_chem_comp.id                                    5NI 
_chem_comp.name                                  5-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                     5NI 
_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        1M8I 
_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 
5NI C6   C6   C 0  1 Y N N 125.842 114.750 30.133 0.708  -1.415 0.000  C6   5NI 1  
5NI C7   C7   C 0  1 Y N N 125.100 115.913 29.859 -0.622 -1.729 0.000  C7   5NI 2  
5NI C8   C8   C 0  1 Y N N 124.076 116.275 30.694 -1.574 -0.712 0.000  C8   5NI 3  
5NI C9   C9   C 0  1 Y N N 123.741 115.476 31.855 -1.151 0.631  0.001  C9   5NI 4  
5NI C4   C4   C 0  1 Y N N 124.464 114.329 32.123 0.217  0.926  0.006  C4   5NI 5  
5NI C5   C5   C 0  1 Y N N 125.512 113.976 31.261 1.127  -0.091 0.000  C5   5NI 6  
5NI N1   N1   N 0  1 Y N N 123.171 117.308 30.745 -2.944 -0.695 -0.001 N1   5NI 7  
5NI N2   N2   N 0  1 Y N N 122.350 117.204 31.798 -3.384 0.633  -0.001 N2   5NI 8  
5NI C3   C3   C 0  1 Y N N 122.621 116.122 32.533 -2.364 1.443  0.000  C3   5NI 9  
5NI N10  N10  N 1  1 N N N 126.309 112.776 31.538 2.574  0.220  0.001  N10  5NI 10 
5NI O11  O11  O -1 1 N N N 125.710 111.787 31.919 3.391  -0.683 0.000  O11  5NI 11 
5NI O12  O12  O 0  1 N N N 127.510 112.863 31.366 2.948  1.379  -0.004 O12  5NI 12 
5NI H61  1H6  H 0  1 N N N 126.672 114.449 29.472 1.442  -2.207 0.000  H61  5NI 13 
5NI H71  1H7  H 0  1 N N N 125.323 116.546 28.983 -0.934 -2.763 -0.001 H71  5NI 14 
5NI H41  1H4  H 0  1 N N N 124.211 113.712 33.002 0.551  1.954  0.012  H41  5NI 15 
5NI HN11 1HN1 H 0  0 N N N 123.115 118.072 30.072 -3.517 -1.477 -0.002 HN11 5NI 16 
5NI H31  1H3  H 0  1 N N N 122.072 115.840 33.447 -2.407 2.522  0.000  H31  5NI 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 
5NI C6  C7   DOUB Y N 1  
5NI C6  C5   SING Y N 2  
5NI C6  H61  SING N N 3  
5NI C7  C8   SING Y N 4  
5NI C7  H71  SING N N 5  
5NI C8  C9   DOUB Y N 6  
5NI C8  N1   SING Y N 7  
5NI C9  C4   SING Y N 8  
5NI C9  C3   SING Y N 9  
5NI C4  C5   DOUB Y N 10 
5NI C4  H41  SING N N 11 
5NI C5  N10  SING N N 12 
5NI N1  N2   SING Y N 13 
5NI N1  HN11 SING N N 14 
5NI N2  C3   DOUB Y N 15 
5NI C3  H31  SING N N 16 
5NI N10 O11  SING N N 17 
5NI 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 
5NI SMILES           ACDLabs              10.04 [O-][N+](=O)c1cc2c(cc1)nnc2                                          
5NI InChI            InChI                1.02b InChI=1/C7H5N3O2/c11-10(12)6-1-2-7-5(3-6)4-8-9-7/h1-4H,(H,8,9)/f/h9H 
5NI InChIKey         InChI                1.02b WSGURAYTCUVDQL-BGGKNDAXCA                                            
5NI SMILES_CANONICAL CACTVS               3.341 [O-][N+](=O)c1ccc2[nH]ncc2c1                                         
5NI SMILES           CACTVS               3.341 [O-][N+](=O)c1ccc2[nH]ncc2c1                                         
5NI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc2c(cc1[N+](=O)[O-])cn[nH]2                                       
5NI SMILES           "OpenEye OEToolkits" 1.5.0 c1cc2c(cc1[N+](=O)[O-])cn[nH]2                                       
# 
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 
5NI "SYSTEMATIC NAME" ACDLabs              10.04 5-nitro-1H-indazole 
5NI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 5-nitro-1H-indazole 
# 
