data_0CU
# 
_chem_comp.id                                    0CU 
_chem_comp.name                                  5,7-dichloro-1H-benzotriazole 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H3 Cl2 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                        188.014 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     0CU 
_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        3UXD 
_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 
0CU CAK CAK C  0 1 Y N N 8.555  -0.993 9.021  1.139  -0.252 0.001  CAK 0CU 1  
0CU NAG NAG N  0 1 Y N N 9.534  -1.419 8.254  2.448  -0.667 0.001  NAG 0CU 2  
0CU NAE NAE N  0 1 Y N N 10.612 -1.090 8.757  2.461  -1.955 0.000  NAE 0CU 3  
0CU NAF NAF N  0 1 Y N N 10.470 -0.467 9.815  1.271  -2.444 -0.001 NAF 0CU 4  
0CU CAJ CAJ C  0 1 Y N N 9.183  -0.348 10.064 0.376  -1.435 -0.000 CAJ 0CU 5  
0CU CAD CAD C  0 1 Y N N 8.456  0.250  11.066 -1.019 -1.357 -0.001 CAD 0CU 6  
0CU CAH CAH C  0 1 Y N N 7.094  0.133  10.972 -1.630 -0.135 0.000  CAH 0CU 7  
0CU CLA CLA CL 0 0 N N N 6.148  0.841  12.170 -3.364 -0.042 0.000  CLA 0CU 8  
0CU CAC CAC C  0 1 Y N N 6.424  -0.497 9.936  -0.879 1.035  0.002  CAC 0CU 9  
0CU CAI CAI C  0 1 Y N N 7.175  -1.079 8.942  0.498  0.982  -0.003 CAI 0CU 10 
0CU CLB CLB CL 0 0 N N N 6.391  -1.897 7.630  1.428  2.448  -0.000 CLB 0CU 11 
0CU H1  H1  H  0 1 N N N 9.423  -1.928 7.400  3.227  -0.090 0.002  H1  0CU 12 
0CU H2  H2  H  0 1 N N N 8.930  0.780  11.879 -1.612 -2.259 -0.002 H2  0CU 13 
0CU H3  H3  H  0 1 N N N 5.345  -0.530 9.910  -1.378 1.992  0.002  H3  0CU 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 
0CU CLB CAI SING N N 1  
0CU NAG NAE SING Y N 2  
0CU NAG CAK SING Y N 3  
0CU NAE NAF DOUB Y N 4  
0CU CAI CAK DOUB Y N 5  
0CU CAI CAC SING Y N 6  
0CU CAK CAJ SING Y N 7  
0CU NAF CAJ SING Y N 8  
0CU CAC CAH DOUB Y N 9  
0CU CAJ CAD DOUB Y N 10 
0CU CAH CAD SING Y N 11 
0CU CAH CLA SING N N 12 
0CU NAG H1  SING N N 13 
0CU CAD H2  SING N N 14 
0CU CAC H3  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 
0CU SMILES           ACDLabs              12.01 "Clc1cc2nnnc2c(Cl)c1"                                               
0CU InChI            InChI                1.03  "InChI=1S/C6H3Cl2N3/c7-3-1-4(8)6-5(2-3)9-11-10-6/h1-2H,(H,9,10,11)" 
0CU InChIKey         InChI                1.03  JIEIAVACOCLACU-UHFFFAOYSA-N                                         
0CU SMILES_CANONICAL CACTVS               3.370 "Clc1cc(Cl)c2[nH]nnc2c1"                                            
0CU SMILES           CACTVS               3.370 "Clc1cc(Cl)c2[nH]nnc2c1"                                            
0CU SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1c(cc(c2c1nn[nH]2)Cl)Cl"                                          
0CU SMILES           "OpenEye OEToolkits" 1.7.6 "c1c(cc(c2c1nn[nH]2)Cl)Cl"                                          
# 
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 
0CU "SYSTEMATIC NAME" ACDLabs              12.01 5,7-dichloro-1H-benzotriazole         
0CU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "5,7-bis(chloranyl)-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 
0CU "Create component" 2011-12-09 RCSB 
#