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- ChemComp-MPE: (1H-INDOL-3-YL)-(2-MERCAPTO-ETHOXYIMINO)-ACETIC ACID -

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Basic information

EntryDatabase: PDB chemical components / ID: MPE
NameName: (1H-indol-3-yl)-(2-mercapto-ethoxyimino)-acetic acid

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Chemical information

Composition
Formula: C12H14N2O3S / Number of atoms: 32 / Formula weight: 266.316 / Formal charge: 0
Others

1m4a

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: MPE / Model coordinates PDB-ID: 1M4A
History
Create componentJul 3, 2002
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(O)C(c2c1ccccc1nc2)NOCCS
CACTVS 3.341OC(=O)[CH](NOCCS)c1c[nH]c2ccccc12
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c(c[nH]2)C(C(=O)O)NOCCS

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SMILES CANONICAL

CACTVS 3.341OC(=O)[C@H](NOCCS)c1c[nH]c2ccccc12
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c(c[nH]2)[C@H](C(=O)O)NOCCS

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InChI

InChI 1.03InChI=1S/C12H14N2O3S/c15-12(16)11(14-17-5-6-18)9-7-13-10-4-2-1-3-8(9)10/h1-4,7,11,13-14,18H,5-6H2,(H,15,16)/t11-/m1/s1

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InChIKey

InChI 1.03FJAWIBGKKKXXAL-LLVKDONJSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2R)-1H-indol-3-yl[(2-sulfanylethoxy)amino]ethanoic acid
OpenEye OEToolkits 1.5.0(2R)-2-(1H-indol-3-yl)-2-(2-sulfanylethoxyamino)ethanoic acid

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PDB entries

Showing all 1 items

PDB-1m4a:
Crystal Structure of Human Interleukin-2 Y31C Covalently Modified at C31 with (1H-Indol-3-yl)-(2-mercapto-ethoxyimino)-acetic acid

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