data_0CT
# 
_chem_comp.id                                    0CT 
_chem_comp.name                                  1H-benzotriazole 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H5 N3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2011-12-09 
_chem_comp.pdbx_modified_date                    2012-06-01 
_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                        119.124 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     0CT 
_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        3UZJ 
_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 
0CT NAF NAF N 0 1 Y N N -0.443 34.500 -17.624 -1.564 1.075  -0.000 NAF 0CT 1  
0CT CAH CAH C 0 1 Y N N -1.192 35.320 -16.865 -0.242 0.698  -0.000 CAH 0CT 2  
0CT CAC CAC C 0 1 Y N N -2.375 35.978 -17.089 0.961  1.395  -0.000 CAC 0CT 3  
0CT CAA CAA C 0 1 Y N N -2.998 36.829 -16.217 2.151  0.702  0.000  CAA 0CT 4  
0CT CAB CAB C 0 1 Y N N -2.318 37.010 -15.009 2.156  -0.687 -0.000 CAB 0CT 5  
0CT CAD CAD C 0 1 Y N N -1.081 36.329 -14.706 0.987  -1.389 -0.000 CAD 0CT 6  
0CT CAI CAI C 0 1 Y N N -0.518 35.496 -15.670 -0.237 -0.708 0.000  CAI 0CT 7  
0CT NAG NAG N 0 1 Y N N 0.578  34.751 -15.796 -1.521 -1.121 0.000  NAG 0CT 8  
0CT NAE NAE N 0 1 Y N N 0.581  34.230 -16.949 -2.316 -0.109 -0.000 NAE 0CT 9  
0CT H1  H1  H 0 1 N N N -0.659 34.171 -18.543 -1.909 1.982  0.003  H1  0CT 10 
0CT H2  H2  H 0 1 N N N -2.858 35.809 -18.040 0.963  2.475  -0.001 H2  0CT 11 
0CT H3  H3  H 0 1 N N N -3.934 37.318 -16.443 3.086  1.242  0.000  H3  0CT 12 
0CT H4  H4  H 0 1 N N N -2.733 37.684 -14.275 3.097  -1.217 -0.001 H4  0CT 13 
0CT H5  H5  H 0 1 N N N -0.601 36.463 -13.748 1.004  -2.469 -0.001 H5  0CT 14 
# 
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 
0CT NAF NAE SING Y N 1  
0CT NAF CAH SING Y N 2  
0CT CAC CAH DOUB Y N 3  
0CT CAC CAA SING Y N 4  
0CT NAE NAG DOUB Y N 5  
0CT CAH CAI SING Y N 6  
0CT CAA CAB DOUB Y N 7  
0CT NAG CAI SING Y N 8  
0CT CAI CAD DOUB Y N 9  
0CT CAB CAD SING Y N 10 
0CT NAF H1  SING N N 11 
0CT CAC H2  SING N N 12 
0CT CAA H3  SING N N 13 
0CT CAB H4  SING N N 14 
0CT CAD H5  SING N N 15 
# 
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 
0CT SMILES           ACDLabs              12.01 n1nnc2ccccc12                                            
0CT InChI            InChI                1.03  "InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9)" 
0CT InChIKey         InChI                1.03  QRUDEWIWKLJBPS-UHFFFAOYSA-N                              
0CT SMILES_CANONICAL CACTVS               3.370 "[nH]1nnc2ccccc12"                                       
0CT SMILES           CACTVS               3.370 "[nH]1nnc2ccccc12"                                       
0CT SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)[nH]nn2"                                     
0CT SMILES           "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)[nH]nn2"                                     
# 
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 
0CT "SYSTEMATIC NAME" ACDLabs              12.01 1H-benzotriazole 
0CT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 1H-benzotriazole 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
0CT "Create component" 2011-12-09 RCSB 
#