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- ChemComp-BSP: 3,3'-(4,5,6,7-TETRABROMO-3-OXO-1(3H)-ISOBENZOFURANYLIDENE)BIS [6-... -

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Basic information

EntryDatabase: PDB chemical components / ID: BSP
NameName: 3,3'-(4,5,6,7-tetrabromo-3-oxo-1(3H)-isobenzofuranylidene)bis [6-hydroxybenzenesulfonic acid]anion
Synonyms: BROMOSULFALEIN

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Chemical information

Composition
Formula: C20H8Br4O10S2 / Number of atoms: 44 / Formula weight: 792.018 / Formal charge: -2
Others

19gs

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BSP / Model coordinates PDB-ID: 19GS
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / NMRShiftDB / PubChem / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04[O-]S(=O)(=O)c1c(O)ccc(c1)C3(OC(=O)c2c(Br)c(Br)c(Br)c(Br)c23)c4ccc(O)c(c4)S([O-])(=O)=O
CACTVS 3.341Oc1ccc(cc1[S]([O-])(=O)=O)C2(OC(=O)c3c(Br)c(Br)c(Br)c(Br)c23)c4ccc(O)c(c4)[S]([O-])(=O)=O
OpenEye OEToolkits 1.5.0c1cc(c(cc1C2(c3c(c(c(c(c3Br)Br)Br)Br)C(=O)O2)c4ccc(c(c4)S(=O)(=O)[O-])O)S(=O)(=O)[O-])O

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SMILES CANONICAL

CACTVS 3.341Oc1ccc(cc1[S]([O-])(=O)=O)C2(OC(=O)c3c(Br)c(Br)c(Br)c(Br)c23)c4ccc(O)c(c4)[S]([O-])(=O)=O
OpenEye OEToolkits 1.5.0c1cc(c(cc1C2(c3c(c(c(c(c3Br)Br)Br)Br)C(=O)O2)c4ccc(c(c4)S(=O)(=O)[O-])O)S(=O)(=O)[O-])O

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InChI

InChI 1.03InChI=1S/C20H10Br4O10S2/c21-15-13-14(16(22)18(24)17(15)23)20(34-19(13)27,7-1-3-9(25)11(5-7)35(28,29)30)8-2-4-10(26)12(6-8)36(31,32)33/h1-6,25-26H,(H,28,29,30)(H,31,32,33)/p-2

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InChIKey

InChI 1.03OHTXTCNTQJFRIG-UHFFFAOYSA-L

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SYSTEMATIC NAME

ACDLabs 10.043,3'-(4,5,6,7-tetrabromo-3-oxo-1,3-dihydro-2-benzofuran-1,1-diyl)bis(6-hydroxybenzenesulfonate)
OpenEye OEToolkits 1.5.02-hydroxy-5-[4,5,6,7-tetrabromo-1-(4-hydroxy-3-sulfonato-phenyl)-3-oxo-2-benzofuran-1-yl]benzenesulfonate

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Glutathione s-transferase p1-1

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