data_LJ5 # _chem_comp.id LJ5 _chem_comp.name "N-(3,5-dibromo-4-hydroxyphenyl)benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H9 Br2 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-03-25 _chem_comp.pdbx_modified_date 2011-06-04 _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 371.024 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LJ5 _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 3CN4 _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 LJ5 CAJ CAJ C 0 1 Y N N -0.999 0.971 -4.179 0.028 0.871 -0.199 CAJ LJ5 1 LJ5 CAO CAO C 0 1 Y N N -0.913 0.805 -2.800 -1.318 1.174 -0.120 CAO LJ5 2 LJ5 BRAC BRAC BR 0 0 N N N -2.075 1.796 -1.644 -1.885 2.978 -0.146 BRAC LJ5 3 LJ5 CAR CAR C 0 1 Y N N 0.042 -0.065 -2.273 -2.254 0.154 -0.023 CAR LJ5 4 LJ5 OAB OAB O 0 1 N N N 0.150 -0.227 -0.919 -3.579 0.452 0.054 OAB LJ5 5 LJ5 CAP CAP C 0 1 Y N N 0.875 -0.761 -3.156 -1.839 -1.170 -0.004 CAP LJ5 6 LJ5 BRAD BRAD BR 0 0 N N N 2.211 -1.965 -2.561 -3.115 -2.559 0.129 BRAD LJ5 7 LJ5 CAK CAK C 0 1 Y N N 0.764 -0.602 -4.531 -0.493 -1.474 -0.082 CAK LJ5 8 LJ5 CAN CAN C 0 1 Y N N -0.196 0.259 -5.068 0.444 -0.453 -0.180 CAN LJ5 9 LJ5 NAL NAL N 0 1 N N N -0.316 0.527 -6.383 1.807 -0.761 -0.260 NAL LJ5 10 LJ5 CAM CAM C 0 1 N N N 0.303 -0.024 -7.453 2.718 0.065 0.292 CAM LJ5 11 LJ5 OAA OAA O 0 1 N N N 1.046 -1.021 -7.428 2.352 1.025 0.943 OAA LJ5 12 LJ5 CAQ CAQ C 0 1 Y N N -0.042 0.678 -8.819 4.161 -0.196 0.108 CAQ LJ5 13 LJ5 CAH CAH C 0 1 Y N N -0.215 2.075 -8.910 5.107 0.657 0.679 CAH LJ5 14 LJ5 CAF CAF C 0 1 Y N N -0.528 2.753 -10.106 6.452 0.408 0.503 CAF LJ5 15 LJ5 CAE CAE C 0 1 Y N N -0.639 1.945 -11.240 6.865 -0.686 -0.237 CAE LJ5 16 LJ5 CAG CAG C 0 1 Y N N -0.432 0.561 -11.198 5.933 -1.536 -0.806 CAG LJ5 17 LJ5 CAI CAI C 0 1 Y N N -0.144 -0.074 -9.992 4.584 -1.301 -0.633 CAI LJ5 18 LJ5 HAJ HAJ H 0 1 N N N -1.714 1.677 -4.575 0.756 1.665 -0.280 HAJ LJ5 19 LJ5 HOAB HOAB H 0 0 N N N 0.175 -1.154 -0.711 -4.020 0.508 -0.805 HOAB LJ5 20 LJ5 HAK HAK H 0 1 N N N 1.424 -1.147 -5.189 -0.170 -2.504 -0.068 HAK LJ5 21 LJ5 HNAL HNAL H 0 0 N N N -0.969 1.251 -6.605 2.097 -1.568 -0.714 HNAL LJ5 22 LJ5 HAH HAH H 0 1 N N N -0.101 2.660 -8.010 4.786 1.512 1.257 HAH LJ5 23 LJ5 HAF HAF H 0 1 N N N -0.672 3.823 -10.143 7.185 1.067 0.944 HAF LJ5 24 LJ5 HAE HAE H 0 1 N N N -0.894 2.405 -12.184 7.919 -0.877 -0.372 HAE LJ5 25 LJ5 HAG HAG H 0 1 N N N -0.496 -0.018 -12.107 6.261 -2.387 -1.384 HAG LJ5 26 LJ5 HAI HAI H 0 1 N N N -0.000 -1.144 -9.964 3.858 -1.967 -1.074 HAI LJ5 27 # 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 LJ5 CAJ CAO DOUB Y N 1 LJ5 CAJ CAN SING Y N 2 LJ5 CAO BRAC SING N N 3 LJ5 CAO CAR SING Y N 4 LJ5 CAR OAB SING N N 5 LJ5 CAR CAP DOUB Y N 6 LJ5 CAP BRAD SING N N 7 LJ5 CAP CAK SING Y N 8 LJ5 CAK CAN DOUB Y N 9 LJ5 CAN NAL SING N N 10 LJ5 NAL CAM SING N N 11 LJ5 CAM OAA DOUB N N 12 LJ5 CAM CAQ SING N N 13 LJ5 CAQ CAH DOUB Y N 14 LJ5 CAQ CAI SING Y N 15 LJ5 CAH CAF SING Y N 16 LJ5 CAF CAE DOUB Y N 17 LJ5 CAE CAG SING Y N 18 LJ5 CAG CAI DOUB Y N 19 LJ5 CAJ HAJ SING N N 20 LJ5 OAB HOAB SING N N 21 LJ5 CAK HAK SING N N 22 LJ5 NAL HNAL SING N N 23 LJ5 CAH HAH SING N N 24 LJ5 CAF HAF SING N N 25 LJ5 CAE HAE SING N N 26 LJ5 CAG HAG SING N N 27 LJ5 CAI HAI SING N N 28 # 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 LJ5 SMILES ACDLabs 10.04 "Brc1cc(cc(Br)c1O)NC(=O)c2ccccc2" LJ5 SMILES_CANONICAL CACTVS 3.341 "Oc1c(Br)cc(NC(=O)c2ccccc2)cc1Br" LJ5 SMILES CACTVS 3.341 "Oc1c(Br)cc(NC(=O)c2ccccc2)cc1Br" LJ5 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)C(=O)Nc2cc(c(c(c2)Br)O)Br" LJ5 SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)C(=O)Nc2cc(c(c(c2)Br)O)Br" LJ5 InChI InChI 1.03 "InChI=1S/C13H9Br2NO2/c14-10-6-9(7-11(15)12(10)17)16-13(18)8-4-2-1-3-5-8/h1-7,17H,(H,16,18)" LJ5 InChIKey InChI 1.03 HKODPZBPODONGO-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 LJ5 "SYSTEMATIC NAME" ACDLabs 10.04 "N-(3,5-dibromo-4-hydroxyphenyl)benzamide" LJ5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-(3,5-dibromo-4-hydroxy-phenyl)benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LJ5 "Create component" 2008-03-25 RCSB LJ5 "Modify aromatic_flag" 2011-06-04 RCSB LJ5 "Modify descriptor" 2011-06-04 RCSB #