data_C82
# 
_chem_comp.id                                    C82 
_chem_comp.name                                  "~{N}-(4-chlorophenyl)-1~{H}-1,2,3-triazol-5-amine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H7 Cl N4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-11-17 
_chem_comp.pdbx_modified_date                    2017-12-22 
_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                        194.621 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     C82 
_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        6F0A 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
C82 N  N1  N  0 1 N N N -31.425 32.728 31.328 1.363  -1.268 -0.271 N  C82 1  
C82 C  C1  C  0 1 Y N N -32.257 30.488 31.009 -0.283 0.470  -0.583 C  C82 2  
C82 CL CL1 CL 0 0 N N N -35.878 28.854 31.034 -4.215 0.622  0.092  CL C82 3  
C82 C2 C2  C  0 1 Y N N -34.584 30.018 31.033 -2.574 0.066  -0.013 C2 C82 4  
C82 C1 C3  C  0 1 Y N N -33.291 29.578 30.921 -1.589 0.909  -0.498 C1 C82 5  
C82 C3 C4  C  0 1 Y N N -34.874 31.357 31.167 -2.252 -1.218 0.389  C3 C82 6  
C82 C4 C5  C  0 1 Y N N -33.836 32.267 31.253 -0.947 -1.661 0.311  C4 C82 7  
C82 C5 C6  C  0 1 Y N N -32.518 31.834 31.200 0.043  -0.819 -0.181 C5 C82 8  
C82 C6 C7  C  0 1 Y N N -30.159 32.487 31.904 2.417  -0.381 -0.062 C6 C82 9  
C82 N3 N2  N  0 1 Y N N -29.796 31.432 32.647 2.320  0.915  0.348  N3 C82 10 
C82 N2 N3  N  0 1 Y N N -28.503 31.557 33.005 3.633  1.406  0.417  N2 C82 11 
C82 N1 N4  N  0 1 Y N N -28.062 32.688 32.505 4.434  0.460  0.071  N1 C82 12 
C82 C7 C8  C  0 1 Y N N -29.065 33.284 31.816 3.741  -0.640 -0.222 C7 C82 13 
C82 H5 H1  H  0 1 N N N -31.570 33.648 30.963 1.546  -2.199 -0.475 H5 C82 14 
C82 H1 H2  H  0 1 N N N -31.235 30.147 30.928 0.484  1.127  -0.966 H1 C82 15 
C82 H2 H3  H  0 1 N N N -33.083 28.530 30.765 -1.843 1.911  -0.811 H2 C82 16 
C82 H3 H4  H  0 1 N N N -35.900 31.693 31.205 -3.023 -1.874 0.767  H3 C82 17 
C82 H4 H5  H  0 1 N N N -34.052 33.320 31.362 -0.696 -2.664 0.625  H4 C82 18 
C82 H  H6  H  0 1 N N N -30.393 30.670 32.897 1.506  1.402  0.551  H  C82 19 
C82 H6 H7  H  0 1 N N N -29.004 34.226 31.291 4.162  -1.583 -0.537 H6 C82 20 
# 
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 
C82 C1 C  DOUB Y N 1  
C82 C1 C2 SING Y N 2  
C82 C  C5 SING Y N 3  
C82 C2 CL SING N N 4  
C82 C2 C3 DOUB Y N 5  
C82 C3 C4 SING Y N 6  
C82 C5 C4 DOUB Y N 7  
C82 C5 N  SING N N 8  
C82 N  C6 SING N N 9  
C82 C7 C6 DOUB Y N 10 
C82 C7 N1 SING Y N 11 
C82 C6 N3 SING Y N 12 
C82 N1 N2 DOUB Y N 13 
C82 N3 N2 SING Y N 14 
C82 N  H5 SING N N 15 
C82 C  H1 SING N N 16 
C82 C1 H2 SING N N 17 
C82 C3 H3 SING N N 18 
C82 C4 H4 SING N N 19 
C82 N3 H  SING N N 20 
C82 C7 H6 SING N N 21 
# 
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 
C82 InChI            InChI                1.03  "InChI=1S/C8H7ClN4/c9-6-1-3-7(4-2-6)11-8-5-10-13-12-8/h1-5H,(H2,10,11,12,13)" 
C82 InChIKey         InChI                1.03  IUTZKZLVPUPHDA-UHFFFAOYSA-N                                                   
C82 SMILES_CANONICAL CACTVS               3.385 "Clc1ccc(Nc2[nH]nnc2)cc1"                                                     
C82 SMILES           CACTVS               3.385 "Clc1ccc(Nc2[nH]nnc2)cc1"                                                     
C82 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1Nc2cnn[nH]2)Cl"                                                     
C82 SMILES           "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1Nc2cnn[nH]2)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 
C82 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-(4-chlorophenyl)-1~{H}-1,2,3-triazol-5-amine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
C82 "Create component" 2017-11-17 EBI  
C82 "Initial release"  2017-12-27 RCSB 
# 
