data_BNT # _chem_comp.id BNT _chem_comp.name 2,5-DIBROMO-3-ISOPROPYL-6-METHYLBENZO-1,4-QUINONE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H10 Br2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "2,5-DIBROMO-3-METHYL-6-ISOPROPYLBENZOQUINONE; DBMIB" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-09-26 _chem_comp.pdbx_modified_date 2020-05-26 _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 321.993 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BNT _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2D2C _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 BNT CAA CAA C 0 1 N N N 78.402 -18.355 75.347 1.419 -2.882 1.251 CAA BNT 1 BNT CAD CAD C 0 1 N N N 78.414 -19.302 74.146 1.687 -2.042 0.001 CAD BNT 2 BNT CAC CAC C 0 1 N N N 78.937 -18.573 72.908 1.417 -2.883 -1.248 CAC BNT 3 BNT CAE CAE C 0 1 N N N 77.192 -19.987 74.081 0.781 -0.838 0.001 CAE BNT 4 BNT CAF CAF C 0 1 N N N 76.068 -19.337 73.579 -0.683 -1.017 -0.004 CAF BNT 5 BNT OAB OAB O 0 1 N N N 76.178 -18.158 73.224 -1.158 -2.135 -0.004 OAB BNT 6 BNT CAG CAG C 0 1 N N N 74.827 -19.964 73.441 -1.573 0.165 0.001 CAG BNT 7 BNT BRAH BRAH BR 0 0 N N N 73.360 -18.974 72.810 -3.450 -0.065 0.001 BRAH BNT 8 BNT CAL CAL C 0 1 N N N 74.673 -21.303 73.796 -1.048 1.399 0.000 CAL BNT 9 BNT CAM CAM C 0 1 N N N 73.444 -21.945 73.681 -1.954 2.603 0.000 CAM BNT 10 BNT CAK CAK C 0 1 N N N 75.752 -22.030 74.301 0.416 1.579 0.000 CAK BNT 11 BNT OAN OAN O 0 1 N N N 75.615 -23.217 74.571 0.891 2.696 -0.001 OAN BNT 12 BNT CAJ CAJ C 0 1 N N N 77.108 -21.321 74.473 1.306 0.397 0.001 CAJ BNT 13 BNT BRAI BRAI BR 0 0 N N N 78.524 -22.239 75.304 3.183 0.627 0.000 BRAI BNT 14 BNT HAA1 1HAA H 0 0 N N N 77.827 -17.423 75.138 1.611 -2.283 2.141 HAA1 BNT 15 BNT HAA2 2HAA H 0 0 N N N 78.021 -18.887 76.250 0.379 -3.210 1.251 HAA2 BNT 16 BNT HAA3 3HAA H 0 0 N N N 79.402 -17.894 75.525 2.074 -3.753 1.251 HAA3 BNT 17 BNT HAD HAD H 0 1 N N N 79.150 -20.134 74.243 2.727 -1.714 0.001 HAD BNT 18 BNT HAC1 1HAC H 0 0 N N N 79.937 -18.112 73.086 0.378 -3.211 -1.247 HAC1 BNT 19 BNT HAC2 2HAC H 0 0 N N N 78.946 -19.263 72.033 1.609 -2.284 -2.138 HAC2 BNT 20 BNT HAC3 3HAC H 0 0 N N N 78.362 -17.641 72.699 2.073 -3.754 -1.248 HAC3 BNT 21 BNT HAM1 1HAM H 0 0 N N N 73.090 -21.824 72.631 -2.173 2.894 -1.027 HAM1 BNT 22 BNT HAM2 2HAM H 0 0 N N N 73.321 -23.016 73.965 -2.884 2.358 0.514 HAM2 BNT 23 BNT HAM3 3HAM H 0 0 N N N 72.690 -21.350 74.248 -1.462 3.429 0.514 HAM3 BNT 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 BNT CAA CAD SING N N 1 BNT CAA HAA1 SING N N 2 BNT CAA HAA2 SING N N 3 BNT CAA HAA3 SING N N 4 BNT CAD CAC SING N N 5 BNT CAD CAE SING N N 6 BNT CAD HAD SING N N 7 BNT CAC HAC1 SING N N 8 BNT CAC HAC2 SING N N 9 BNT CAC HAC3 SING N N 10 BNT CAE CAF SING N N 11 BNT CAE CAJ DOUB N N 12 BNT CAF OAB DOUB N N 13 BNT CAF CAG SING N N 14 BNT CAG BRAH SING N N 15 BNT CAG CAL DOUB N N 16 BNT CAL CAM SING N N 17 BNT CAL CAK SING N N 18 BNT CAM HAM1 SING N N 19 BNT CAM HAM2 SING N N 20 BNT CAM HAM3 SING N N 21 BNT CAK OAN DOUB N N 22 BNT CAK CAJ SING N N 23 BNT CAJ BRAI 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 BNT SMILES ACDLabs 10.04 "BrC1=C(C(=O)C(Br)=C(C1=O)C(C)C)C" BNT SMILES_CANONICAL CACTVS 3.341 "CC(C)C1=C(Br)C(=O)C(=C(Br)C1=O)C" BNT SMILES CACTVS 3.341 "CC(C)C1=C(Br)C(=O)C(=C(Br)C1=O)C" BNT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC1=C(C(=O)C(=C(C1=O)Br)C(C)C)Br" BNT SMILES "OpenEye OEToolkits" 1.5.0 "CC1=C(C(=O)C(=C(C1=O)Br)C(C)C)Br" BNT InChI InChI 1.03 "InChI=1S/C10H10Br2O2/c1-4(2)6-8(12)9(13)5(3)7(11)10(6)14/h4H,1-3H3" BNT InChIKey InChI 1.03 GHHZELQYJPWSMG-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 BNT "SYSTEMATIC NAME" ACDLabs 10.04 "2,5-dibromo-3-methyl-6-(1-methylethyl)cyclohexa-2,5-diene-1,4-dione" BNT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2,5-dibromo-3-methyl-6-propan-2-yl-cyclohexa-2,5-diene-1,4-dione # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BNT "Create component" 2005-09-26 RCSB BNT "Modify descriptor" 2011-06-04 RCSB BNT "Modify synonyms" 2020-05-26 PDBE # loop_ _pdbx_chem_comp_synonyms.ordinal _pdbx_chem_comp_synonyms.comp_id _pdbx_chem_comp_synonyms.name _pdbx_chem_comp_synonyms.provenance _pdbx_chem_comp_synonyms.type 1 BNT 2,5-DIBROMO-3-METHYL-6-ISOPROPYLBENZOQUINONE ? ? 2 BNT DBMIB ? ? #