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- ChemComp-57T: (2E,2'Z)-2,2'-disulfanediylbis[3-(4-iodophenyl)prop-2-enoic acid] -

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Basic information

EntryDatabase: PDB chemical components / ID: 57T
NameName: (2E,2'Z)-2,2'-disulfanediylbis[3-(4-iodophenyl)prop-2-enoic acid]

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Chemical information

Composition
Formula: C18H12I2O4S2 / Number of atoms: 38 / Formula weight: 610.224 / Formal charge: 0
Others

5d69

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 57T / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5D69
History
Create componentAug 12, 2015
Initial releaseSep 2, 2015
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 12.01c1c(ccc(c1)I)[C@H]=C(C(O)=O)SSC(C(O)=O)=[C@H]c2ccc(cc2)I
CACTVS 3.385OC(=O)C(SSC(=Cc1ccc(I)cc1)C(O)=O)=Cc2ccc(I)cc2
OpenEye OEToolkits 1.9.2c1cc(ccc1C=C(C(=O)O)SSC(=Cc2ccc(cc2)I)C(=O)O)I

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SMILES CANONICAL

CACTVS 3.385OC(=O)\C(SS\C(=C/c1ccc(I)cc1)C(O)=O)=C/c2ccc(I)cc2
OpenEye OEToolkits 1.9.2c1cc(ccc1/C=C(\C(=O)O)/SS/C(=C\c2ccc(cc2)I)/C(=O)O)I

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InChI

InChI 1.03InChI=1S/C18H12I2O4S2/c19-13-5-1-11(2-6-13)9-15(17(21)22)25-26-16(18(23)24)10-12-3-7-14(20)8-4-12/h1-10H,(H,21,22)(H,23,24)/b15-9-,16-10+

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InChIKey

InChI 1.03RLKZEUBAGNQDNM-CKOAPEAFSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2E,2'Z)-2,2'-disulfanediylbis[3-(4-iodophenyl)prop-2-enoic acid]
OpenEye OEToolkits 1.9.2(E)-3-(4-iodophenyl)-2-[[(Z)-1-(4-iodophenyl)-3-oxidanyl-3-oxidanylidene-prop-1-en-2-yl]disulfanyl]prop-2-enoic acid

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PDB entries

Showing all 1 items

PDB-5d69:
Human calpain PEF(S) with (2Z,2Z')-2,2'-disulfanediylbis(3-(6-iodoindol-3-yl)acrylic acid) bound

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