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 #