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- ChemComp-ISF: P-(2'-IODO-5'-THENOYL)HYDROTROPIC ACID -

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Basic information

EntryDatabase: PDB chemical components / ID: ISF
NameName: P-(2'-iodo-5'-thenoyl)hydrotropic acid

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Chemical information

Composition
Formula: C14H11IO3S / Number of atoms: 30 / Formula weight: 386.205 / Formal charge: 0
Others

1pge

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ISF / Model coordinates PDB-ID: 1PGE
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / DrugBank / PubChem / ZINC / 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 10.04O=C(c1ccc(cc1)C(C(=O)O)C)c2sc(I)cc2
CACTVS 3.341C[CH](C(O)=O)c1ccc(cc1)C(=O)c2sc(I)cc2
OpenEye OEToolkits 1.5.0CC(c1ccc(cc1)C(=O)c2ccc(s2)I)C(=O)O

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SMILES CANONICAL

CACTVS 3.341C[C@H](C(O)=O)c1ccc(cc1)C(=O)c2sc(I)cc2
OpenEye OEToolkits 1.5.0C[C@@H](c1ccc(cc1)C(=O)c2ccc(s2)I)C(=O)O

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InChI

InChI 1.03InChI=1S/C14H11IO3S/c1-8(14(17)18)9-2-4-10(5-3-9)13(16)11-6-7-12(15)19-11/h2-8H,1H3,(H,17,18)/t8-/m0/s1

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InChIKey

InChI 1.03UIZPHGUBGPJBAR-QMMMGPOBSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2S)-2-{4-[(5-iodothiophen-2-yl)carbonyl]phenyl}propanoic acid
OpenEye OEToolkits 1.5.0(2S)-2-[4-(5-iodothiophen-2-yl)carbonylphenyl]propanoic acid

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PDB entries

Showing all 1 items

PDB-1pge:
PROSTAGLANDIN H2 SYNTHASE-1 COMPLEXED WITH P-(2'-IODO-5'-THENOYL)HYDROTROPIC ACID (IODOSUPROFEN)

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