data_B1J
# 
_chem_comp.id                                    B1J 
_chem_comp.name                                  "[1-(4-chlorophenyl)-1,2,3-triazol-4-yl]methanol" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H8 Cl N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-07-28 
_chem_comp.pdbx_modified_date                    2018-08-03 
_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                        209.632 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     B1J 
_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        5Q29 
_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 
B1J N1  N1  N  0 1 Y N N -13.535 8.737  37.992 1.118  0.511  0.003  N1  B1J 1  
B1J N3  N2  N  0 1 Y N N -13.987 9.782  37.268 1.696  1.662  -0.002 N3  B1J 2  
B1J C4  C1  C  0 1 Y N N -13.668 5.059  37.674 -2.509 1.135  -0.001 C4  B1J 3  
B1J C5  C2  C  0 1 Y N N -13.641 6.325  38.224 -1.146 1.360  0.001  C5  B1J 4  
B1J C6  C3  C  0 1 Y N N -13.505 7.433  37.405 -0.266 0.286  0.001  C6  B1J 5  
B1J C7  C4  C  0 1 Y N N -13.293 9.122  39.267 2.084  -0.448 0.003  C7  B1J 6  
B1J C8  C5  C  0 1 Y N N -13.541 10.462 39.291 3.266  0.212  -0.001 C8  B1J 7  
B1J C1  C6  C  0 1 Y N N -13.456 7.283  36.026 -0.759 -1.012 -0.000 C1  B1J 8  
B1J C2  C7  C  0 1 Y N N -13.493 6.014  35.476 -2.123 -1.232 -0.002 C2  B1J 9  
B1J C3  C8  C  0 1 Y N N -13.593 4.920  36.307 -2.998 -0.159 0.002  C3  B1J 10 
B1J N2  N3  N  0 1 Y N N -13.954 10.830 38.050 2.974  1.517  -0.004 N2  B1J 11 
B1J C9  C9  C  0 1 N N N -13.448 11.449 40.411 4.641  -0.404 -0.002 C9  B1J 12 
B1J O1  O1  O  0 1 N N N -12.280 12.250 40.338 4.526  -1.829 0.003  O1  B1J 13 
B1J CL1 CL1 CL 0 0 N N N -13.651 3.323  35.625 -4.711 -0.438 -0.000 CL1 B1J 14 
B1J H1  H1  H  0 1 N N N -13.747 4.189  38.309 -3.193 1.971  -0.001 H1  B1J 15 
B1J H2  H2  H  0 1 N N N -13.726 6.451  39.293 -0.765 2.371  0.002  H2  B1J 16 
B1J H3  H3  H  0 1 N N N -12.972 8.500  40.090 1.937  -1.518 0.007  H3  B1J 17 
B1J H4  H4  H  0 1 N N N -13.389 8.151  35.387 -0.077 -1.849 -0.000 H4  B1J 18 
B1J H5  H5  H  0 1 N N N -13.444 5.882  34.405 -2.507 -2.241 -0.004 H5  B1J 19 
B1J H6  H6  H  0 1 N N N -14.329 12.107 40.375 5.181  -0.087 -0.894 H6  B1J 20 
B1J H7  H7  H  0 1 N N N -13.439 10.900 41.364 5.185  -0.081 0.886  H7  B1J 21 
B1J H8  H8  H  0 1 N N N -12.267 12.858 41.068 5.374  -2.292 0.003  H8  B1J 22 
# 
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 
B1J C2  C1 DOUB Y N 1  
B1J C2  C3 SING Y N 2  
B1J CL1 C3 SING N N 3  
B1J C1  C6 SING Y N 4  
B1J C3  C4 DOUB Y N 5  
B1J N3  N1 SING Y N 6  
B1J N3  N2 DOUB Y N 7  
B1J C6  N1 SING N N 8  
B1J C6  C5 DOUB Y N 9  
B1J C4  C5 SING Y N 10 
B1J N1  C7 SING Y N 11 
B1J N2  C8 SING Y N 12 
B1J C7  C8 DOUB Y N 13 
B1J C8  C9 SING N N 14 
B1J O1  C9 SING N N 15 
B1J C4  H1 SING N N 16 
B1J C5  H2 SING N N 17 
B1J C7  H3 SING N N 18 
B1J C1  H4 SING N N 19 
B1J C2  H5 SING N N 20 
B1J C9  H6 SING N N 21 
B1J C9  H7 SING N N 22 
B1J O1  H8 SING N N 23 
# 
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 
B1J InChI            InChI                1.03  "InChI=1S/C9H8ClN3O/c10-7-1-3-9(4-2-7)13-5-8(6-14)11-12-13/h1-5,14H,6H2" 
B1J InChIKey         InChI                1.03  CAHIFLPAMJOAGI-UHFFFAOYSA-N                                              
B1J SMILES_CANONICAL CACTVS               3.385 "OCc1cn(nn1)c2ccc(Cl)cc2"                                                
B1J SMILES           CACTVS               3.385 "OCc1cn(nn1)c2ccc(Cl)cc2"                                                
B1J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1n2cc(nn2)CO)Cl"                                                
B1J SMILES           "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1n2cc(nn2)CO)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 
B1J "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[1-(4-chlorophenyl)-1,2,3-triazol-4-yl]methanol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
B1J "Create component" 2017-07-28 RCSB 
B1J "Initial release"  2018-08-08 RCSB 
# 
