data_LJ3 # _chem_comp.id LJ3 _chem_comp.name "3,5-dibromobiphenyl-4-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H8 Br2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "3,5-Dibromo-4-hydroxybiphenyl" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-03-25 _chem_comp.pdbx_modified_date 2020-06-17 _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 327.999 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LJ3 _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 3CN2 _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 LJ3 CAI CAI C 0 1 Y N N -0.970 0.811 -6.049 0.615 -1.206 -0.003 CAI LJ3 1 LJ3 CAL CAL C 0 1 Y N N -1.114 0.909 -4.671 -0.765 -1.203 -0.005 CAL LJ3 2 LJ3 BRAB BRAB BR 0 0 N N N -2.357 1.995 -3.762 -1.713 -2.840 -0.005 BRAB LJ3 3 LJ3 CAK CAK C 0 1 Y N N -0.371 0.235 -3.860 -1.458 0.000 -0.006 CAK LJ3 4 LJ3 OAA OAA O 0 1 N N N -0.328 0.177 -2.476 -2.817 0.000 -0.007 OAA LJ3 5 LJ3 CAM CAM C 0 1 Y N N 0.655 -0.696 -4.432 -0.765 1.203 -0.004 CAM LJ3 6 LJ3 BRAC BRAC BR 0 0 N N N 1.813 -1.806 -3.304 -1.713 2.840 -0.004 BRAC LJ3 7 LJ3 CAJ CAJ C 0 1 Y N N 0.794 -0.811 -5.839 0.615 1.206 -0.003 CAJ LJ3 8 LJ3 CAO CAO C 0 1 Y N N -0.028 -0.022 -6.660 1.313 -0.000 -0.002 CAO LJ3 9 LJ3 CAN CAN C 0 1 Y N N 0.005 -0.067 -8.070 2.797 -0.000 0.000 CAN LJ3 10 LJ3 CAG CAG C 0 1 Y N N 0.107 -1.315 -8.714 3.496 1.205 0.001 CAG LJ3 11 LJ3 CAE CAE C 0 1 Y N N 0.118 -1.415 -10.103 4.876 1.199 0.003 CAE LJ3 12 LJ3 CAD CAD C 0 1 Y N N -0.019 -0.286 -10.935 5.565 -0.000 0.004 CAD LJ3 13 LJ3 CAF CAF C 0 1 Y N N -0.112 0.961 -10.292 4.876 -1.199 0.003 CAF LJ3 14 LJ3 CAH CAH C 0 1 Y N N -0.118 1.081 -8.889 3.496 -1.205 0.007 CAH LJ3 15 LJ3 HAI HAI H 0 1 N N N -1.616 1.406 -6.678 1.153 -2.142 0.002 HAI LJ3 16 LJ3 HOAA HOAA H 0 0 N N N -0.318 -0.731 -2.197 -3.212 0.000 0.876 HOAA LJ3 17 LJ3 HAJ HAJ H 0 1 N N N 1.516 -1.490 -6.269 1.153 2.142 -0.002 HAJ LJ3 18 LJ3 HAG HAG H 0 1 N N N 0.178 -2.213 -8.119 2.959 2.142 -0.001 HAG LJ3 19 LJ3 HAE HAE H 0 1 N N N 0.235 -2.388 -10.557 5.419 2.133 0.003 HAE LJ3 20 LJ3 HAD HAD H 0 1 N N N -0.051 -0.374 -12.011 6.645 -0.000 0.006 HAD LJ3 21 LJ3 HAF HAF H 0 1 N N N -0.181 1.855 -10.893 5.419 -2.133 0.004 HAF LJ3 22 LJ3 HAH HAH H 0 1 N N N -0.217 2.056 -8.435 2.959 -2.142 0.012 HAH LJ3 23 # # 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 LJ3 CAI CAL DOUB Y N 1 LJ3 CAI CAO SING Y N 2 LJ3 CAL BRAB SING N N 3 LJ3 CAL CAK SING Y N 4 LJ3 CAK OAA SING N N 5 LJ3 CAK CAM DOUB Y N 6 LJ3 CAM BRAC SING N N 7 LJ3 CAM CAJ SING Y N 8 LJ3 CAJ CAO DOUB Y N 9 LJ3 CAO CAN SING Y N 10 LJ3 CAN CAG DOUB Y N 11 LJ3 CAN CAH SING Y N 12 LJ3 CAG CAE SING Y N 13 LJ3 CAE CAD DOUB Y N 14 LJ3 CAD CAF SING Y N 15 LJ3 CAF CAH DOUB Y N 16 LJ3 CAI HAI SING N N 17 LJ3 OAA HOAA SING N N 18 LJ3 CAJ HAJ SING N N 19 LJ3 CAG HAG SING N N 20 LJ3 CAE HAE SING N N 21 LJ3 CAD HAD SING N N 22 LJ3 CAF HAF SING N N 23 LJ3 CAH HAH SING N N 24 # # 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 LJ3 SMILES ACDLabs 10.04 "Brc1cc(cc(Br)c1O)c2ccccc2" LJ3 SMILES_CANONICAL CACTVS 3.341 "Oc1c(Br)cc(cc1Br)c2ccccc2" LJ3 SMILES CACTVS 3.341 "Oc1c(Br)cc(cc1Br)c2ccccc2" LJ3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)c2cc(c(c(c2)Br)O)Br" LJ3 SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)c2cc(c(c(c2)Br)O)Br" LJ3 InChI InChI 1.03 "InChI=1S/C12H8Br2O/c13-10-6-9(7-11(14)12(10)15)8-4-2-1-3-5-8/h1-7,15H" LJ3 InChIKey InChI 1.03 SKQRVOXIIAXXEM-UHFFFAOYSA-N # # 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 LJ3 "SYSTEMATIC NAME" ACDLabs 10.04 "3,5-dibromobiphenyl-4-ol" LJ3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2,6-dibromo-4-phenyl-phenol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LJ3 "Create component" 2008-03-25 RCSB LJ3 "Modify aromatic_flag" 2011-06-04 RCSB LJ3 "Modify descriptor" 2011-06-04 RCSB LJ3 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id LJ3 _pdbx_chem_comp_synonyms.name "3,5-Dibromo-4-hydroxybiphenyl" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##