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- ChemComp-3IL: 3-(INDOL-3-YL) LACTATE -

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Basic information

EntryDatabase: PDB chemical components / ID: 3IL
NameName: 3-(indol-3-yl) lactate / Synonyms: (2S)-2-HYDROXY-3-(1H-INDOL-3-YL)PROPANOIC ACID

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Chemical information

Composition
Formula: C11H11NO3 / Number of atoms: 26 / Formula weight: 205.21 / Formal charge: 0
Others

2a7p

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3IL / Model coordinates PDB-ID: 2A7P
History
Create componentSep 7, 2005
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
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 10.04O=C(O)C(O)Cc2c1ccccc1nc2
CACTVS 3.341O[CH](Cc1c[nH]c2ccccc12)C(O)=O
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)O

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SMILES CANONICAL

CACTVS 3.341O[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)O

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InChI

InChI 1.03InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)/t10-/m0/s1

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InChIKey

InChI 1.03XGILAAMKEQUXLS-JTQLQIEISA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2S)-2-hydroxy-3-(1H-indol-3-yl)propanoic acid
OpenEye OEToolkits 1.5.0(2S)-2-hydroxy-3-(1H-indol-3-yl)propanoic acid

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PDB entries

Showing all 3 items

PDB-2a7p:
Crystal Structure of the G81A mutant of the Active Chimera of (S)-Mandelate Dehydrogenase in complex with its substrate 3-indolelactate

PDB-6zvg:
Psychrophilic aromatic amino acids aminotransferase from Psychrobacter sp. B6 cocrystalized with substrate analog - L-indole-3-lactic acid

PDB-7yy8:
Crystal structure of Mycobacterium abscessus Phosphopantetheine adenylyltransferase in complex with Fragment 12

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