data_BRV # _chem_comp.id BRV _chem_comp.name "5-amino-2,4,6-tribromobenzene-1,3-dicarboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H4 Br3 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "5-Amino-2,4,6-tribromoisophthalic acid" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-03-30 _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 417.834 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BRV _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 3GT3 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 BRV C10 C10 C 0 1 N N N -6.064 10.195 23.820 2.488 -1.181 0.021 C10 BRV 1 BRV C7 C7 C 0 1 N N N -2.932 6.314 24.442 -2.486 -1.184 0.024 C7 BRV 2 BRV C5 C5 C 0 1 Y N N -2.293 10.087 24.483 -0.001 1.643 0.005 C5 BRV 3 BRV C4 C4 C 0 1 Y N N -3.602 10.518 24.228 1.202 0.951 0.009 C4 BRV 4 BRV C3 C3 C 0 1 Y N N -4.673 9.674 24.051 1.207 -0.447 0.018 C3 BRV 5 BRV C2 C2 C 0 1 Y N N -4.454 8.300 24.110 0.001 -1.147 0.023 C2 BRV 6 BRV N13 N13 N 0 1 N N N -1.250 10.946 24.634 -0.001 3.042 -0.004 N13 BRV 7 BRV BR1 BR1 BR 0 0 N N N -5.917 7.133 23.810 0.001 -3.038 0.035 BR1 BRV 8 BRV BR2 BR2 BR 0 0 N N N -3.914 12.385 24.117 2.838 1.901 0.002 BR2 BRV 9 BRV BR3 BR3 BR 0 0 N N N -0.396 8.027 24.940 -2.839 1.899 -0.000 BR3 BRV 10 BRV C1 C1 C 0 1 Y N N -3.182 7.805 24.370 -1.207 -0.448 0.019 C1 BRV 11 BRV C6 C6 C 0 1 Y N N -2.134 8.692 24.557 -1.203 0.950 0.005 C6 BRV 12 BRV O8 O8 O 0 1 N N N -2.179 5.924 23.525 -3.071 -1.526 -1.140 O8 BRV 13 BRV O9 O9 O 0 1 N N N -3.445 5.599 25.328 -3.012 -1.480 1.079 O9 BRV 14 BRV O11 O11 O 0 1 N N N -6.669 9.949 22.754 3.016 -1.477 1.074 O11 BRV 15 BRV O12 O12 O 0 1 N N N -6.533 10.869 24.765 3.068 -1.529 -1.144 O12 BRV 16 BRV HN13 HN13 H 0 0 N N N -0.859 11.157 23.738 0.839 3.527 -0.007 HN13 BRV 17 BRV HN1A HN1A H 0 0 N N N -1.573 11.789 25.064 -0.841 3.526 -0.006 HN1A BRV 18 BRV HO8 HO8 H 0 1 N N N -2.049 4.986 23.599 -3.908 -2.007 -1.086 HO8 BRV 19 BRV HO12 HO12 H 0 0 N N N -7.410 11.159 24.543 3.906 -2.009 -1.092 HO12 BRV 20 # # 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 BRV C10 C3 SING N N 1 BRV C10 O11 DOUB N N 2 BRV C10 O12 SING N N 3 BRV C7 C1 SING N N 4 BRV C7 O8 SING N N 5 BRV C7 O9 DOUB N N 6 BRV C5 C4 DOUB Y N 7 BRV C5 N13 SING N N 8 BRV C5 C6 SING Y N 9 BRV C4 C3 SING Y N 10 BRV C4 BR2 SING N N 11 BRV C3 C2 DOUB Y N 12 BRV C2 BR1 SING N N 13 BRV C2 C1 SING Y N 14 BRV BR3 C6 SING N N 15 BRV C1 C6 DOUB Y N 16 BRV N13 HN13 SING N N 17 BRV N13 HN1A SING N N 18 BRV O8 HO8 SING N N 19 BRV O12 HO12 SING N N 20 # # 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 BRV SMILES ACDLabs 10.04 "Brc1c(c(Br)c(C(=O)O)c(Br)c1N)C(=O)O" BRV SMILES_CANONICAL CACTVS 3.341 "Nc1c(Br)c(C(O)=O)c(Br)c(C(O)=O)c1Br" BRV SMILES CACTVS 3.341 "Nc1c(Br)c(C(O)=O)c(Br)c(C(O)=O)c1Br" BRV SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1(c(c(c(c(c1Br)N)Br)C(=O)O)Br)C(=O)O" BRV SMILES "OpenEye OEToolkits" 1.5.0 "c1(c(c(c(c(c1Br)N)Br)C(=O)O)Br)C(=O)O" BRV InChI InChI 1.03 "InChI=1S/C8H4Br3NO4/c9-3-1(7(13)14)4(10)6(12)5(11)2(3)8(15)16/h12H2,(H,13,14)(H,15,16)" BRV InChIKey InChI 1.03 KGKQFJKPOZCZLD-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 BRV "SYSTEMATIC NAME" ACDLabs 10.04 "5-amino-2,4,6-tribromobenzene-1,3-dicarboxylic acid" BRV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "5-amino-2,4,6-tribromo-benzene-1,3-dicarboxylic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BRV "Create component" 2009-03-30 PDBJ BRV "Modify aromatic_flag" 2011-06-04 RCSB BRV "Modify descriptor" 2011-06-04 RCSB BRV "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id BRV _pdbx_chem_comp_synonyms.name "5-Amino-2,4,6-tribromoisophthalic acid" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##