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- ChemComp-4DS: 4,4'-Diisothiocyano-2,2'-stilbenedisulfonic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 4DS
NameName: 4,4'-Diisothiocyano-2,2'-stilbenedisulfonic acid

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Chemical information

Composition
Formula: C16H10N2O6S4 / Number of atoms: 38 / Formula weight: 454.52 / Formal charge: 0
Others

4clz

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4DS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4CLZ
History
Create componentJan 16, 2014
Initial releaseMar 5, 2014
Other modificationApr 15, 2014
External linksUniChem / ChemSpider / 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 12.01O=S(=O)(O)c1cc(\N=C=S)ccc1\C=C\c2ccc(\N=C=S)cc2S(=O)(=O)O
CACTVS 3.385O[S](=O)(=O)c1cc(ccc1C=Cc2ccc(cc2[S](O)(=O)=O)N=C=S)N=C=S
OpenEye OEToolkits 1.7.6c1cc(c(cc1N=C=S)S(=O)(=O)O)C=Cc2ccc(cc2S(=O)(=O)O)N=C=S

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SMILES CANONICAL

CACTVS 3.385O[S](=O)(=O)c1cc(ccc1/C=C/c2ccc(cc2[S](O)(=O)=O)N=C=S)N=C=S
OpenEye OEToolkits 1.7.6c1cc(c(cc1N=C=S)S(=O)(=O)O)/C=C/c2ccc(cc2S(=O)(=O)O)N=C=S

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InChI

InChI 1.03InChI=1S/C16H10N2O6S4/c19-27(20,21)15-7-13(17-9-25)5-3-11(15)1-2-12-4-6-14(18-10-26)8-16(12)28(22,23)24/h1-8H,(H,19,20,21)(H,22,23,24)/b2-1+

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InChIKey

InChI 1.03YSCNMFDFYJUPEF-OWOJBTEDSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.65-isothiocyanato-2-[(E)-2-(4-isothiocyanato-2-sulfo-phenyl)ethenyl]benzenesulfonic acid

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PDB entries

Showing all 5 items

PDB-4clz:
Crystal structure of human soluble Adenylyl Cyclase with Inhibitor 4, 4'-Diisothiocyano-2,2'-stilbenedisulfonic acid

PDB-7ty6:
Cryo-EM structure of human Anion Exchanger 1 bound to 4,4'-Diisothiocyanatodihydrostilbene-2,2'-Disulfonic Acid (H2DIDS)

PDB-8t6v:
Cryo-EM structure of human Anion Exchanger 1 bound to 4,4'-Diisothiocyanatostilbene-2,2'-Disulfonic Acid (DIDS)

PDB-8zl2:
Cryo-EM structure of the Drosophila INDY (DIDS-bound asymmetric, pH 6)

PDB-8zl3:
Cryo-EM structure of the Drosophila INDY (DIDS-bound outward-open, pH 6)

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