data_LJ4 # _chem_comp.id LJ4 _chem_comp.name "2,6-dibromo-4-phenoxyphenol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H8 Br2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "1,3-Dibromo-2-hydroxy-5-phenoxybenzene" _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 343.999 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LJ4 _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 3CN3 _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 LJ4 CAI CAI C 0 1 Y N N 1.211 -0.994 -5.404 0.839 0.139 -0.005 CAI LJ4 1 LJ4 CAL CAL C 0 1 Y N N 1.090 -0.848 -4.016 -0.209 1.040 0.002 CAL LJ4 2 LJ4 BRAB BRAB BR 0 0 N N N 2.274 -1.718 -2.816 0.140 2.898 0.007 BRAB LJ4 3 LJ4 CAP CAP C 0 1 Y N N 0.097 -0.044 -3.485 -1.519 0.580 0.006 CAP LJ4 4 LJ4 OAA OAA O 0 1 N N N -0.012 0.093 -2.137 -2.551 1.466 0.013 OAA LJ4 5 LJ4 CAM CAM C 0 1 Y N N -0.782 0.602 -4.350 -1.775 -0.784 0.002 CAM LJ4 6 LJ4 BRAC BRAC BR 0 0 N N N -2.128 1.694 -3.618 -3.559 -1.410 0.006 BRAC LJ4 7 LJ4 CAJ CAJ C 0 1 Y N N -0.671 0.455 -5.738 -0.726 -1.684 -0.006 CAJ LJ4 8 LJ4 CAO CAO C 0 1 Y N N 0.335 -0.353 -6.280 0.582 -1.224 -0.009 CAO LJ4 9 LJ4 OAK OAK O 0 1 N N N 0.496 -0.550 -7.637 1.614 -2.110 -0.017 OAK LJ4 10 LJ4 CAN CAN C 0 1 Y N N 0.212 0.423 -8.595 2.880 -1.615 -0.008 CAN LJ4 11 LJ4 CAG CAG C 0 1 Y N N -0.294 0.049 -9.861 3.524 -1.375 1.197 CAG LJ4 12 LJ4 CAE CAE C 0 1 Y N N -0.586 1.008 -10.840 4.811 -0.873 1.203 CAE LJ4 13 LJ4 CAD CAD C 0 1 Y N N -0.379 2.364 -10.571 5.457 -0.609 0.009 CAD LJ4 14 LJ4 CAF CAF C 0 1 Y N N 0.138 2.732 -9.331 4.817 -0.847 -1.193 CAF LJ4 15 LJ4 CAH CAH C 0 1 Y N N 0.430 1.780 -8.350 3.532 -1.354 -1.205 CAH LJ4 16 LJ4 HAI HAI H 0 1 N N N 1.999 -1.615 -5.804 1.858 0.497 -0.013 HAI LJ4 17 LJ4 HOAA HOAA H 0 0 N N N -0.037 -0.766 -1.732 -2.852 1.725 -0.868 HOAA LJ4 18 LJ4 HAJ HAJ H 0 1 N N N -1.363 0.966 -6.391 -0.926 -2.745 -0.009 HAJ LJ4 19 LJ4 HAG HAG H 0 1 N N N -0.459 -0.996 -10.078 3.020 -1.581 2.130 HAG LJ4 20 LJ4 HAE HAE H 0 1 N N N -0.970 0.700 -11.801 5.312 -0.685 2.141 HAE LJ4 21 LJ4 HAD HAD H 0 1 N N N -0.616 3.113 -11.312 6.463 -0.216 0.016 HAD LJ4 22 LJ4 HAF HAF H 0 1 N N N 0.317 3.776 -9.123 5.323 -0.639 -2.124 HAF LJ4 23 LJ4 HAH HAH H 0 1 N N N 0.827 2.096 -7.397 3.035 -1.544 -2.144 HAH LJ4 24 # # 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 LJ4 CAI CAL DOUB Y N 1 LJ4 CAI CAO SING Y N 2 LJ4 CAL BRAB SING N N 3 LJ4 CAL CAP SING Y N 4 LJ4 CAP OAA SING N N 5 LJ4 CAP CAM DOUB Y N 6 LJ4 CAM BRAC SING N N 7 LJ4 CAM CAJ SING Y N 8 LJ4 CAJ CAO DOUB Y N 9 LJ4 CAO OAK SING N N 10 LJ4 OAK CAN SING N N 11 LJ4 CAN CAG DOUB Y N 12 LJ4 CAN CAH SING Y N 13 LJ4 CAG CAE SING Y N 14 LJ4 CAE CAD DOUB Y N 15 LJ4 CAD CAF SING Y N 16 LJ4 CAF CAH DOUB Y N 17 LJ4 CAI HAI SING N N 18 LJ4 OAA HOAA SING N N 19 LJ4 CAJ HAJ SING N N 20 LJ4 CAG HAG SING N N 21 LJ4 CAE HAE SING N N 22 LJ4 CAD HAD SING N N 23 LJ4 CAF HAF SING N N 24 LJ4 CAH HAH SING N N 25 # # 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 LJ4 SMILES ACDLabs 10.04 "Brc2cc(Oc1ccccc1)cc(Br)c2O" LJ4 SMILES_CANONICAL CACTVS 3.341 "Oc1c(Br)cc(Oc2ccccc2)cc1Br" LJ4 SMILES CACTVS 3.341 "Oc1c(Br)cc(Oc2ccccc2)cc1Br" LJ4 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)Oc2cc(c(c(c2)Br)O)Br" LJ4 SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)Oc2cc(c(c(c2)Br)O)Br" LJ4 InChI InChI 1.03 "InChI=1S/C12H8Br2O2/c13-10-6-9(7-11(14)12(10)15)16-8-4-2-1-3-5-8/h1-7,15H" LJ4 InChIKey InChI 1.03 CRSZEDOZGJPOHP-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 LJ4 "SYSTEMATIC NAME" ACDLabs 10.04 "2,6-dibromo-4-phenoxyphenol" LJ4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2,6-dibromo-4-phenoxy-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 LJ4 "Create component" 2008-03-25 RCSB LJ4 "Modify aromatic_flag" 2011-06-04 RCSB LJ4 "Modify descriptor" 2011-06-04 RCSB LJ4 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id LJ4 _pdbx_chem_comp_synonyms.name "1,3-Dibromo-2-hydroxy-5-phenoxybenzene" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##