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- ChemComp-3IO: 3-(1H-INDOL-3-YL)-2-OXOPROPANOIC ACID -

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Basic information

EntryDatabase: PDB chemical components / ID: 3IO
NameName: 3-(1H-indol-3-yl)-2-oxopropanoic acid

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Chemical information

Composition
Formula: C11H9NO3 / Number of atoms: 24 / Formula weight: 203.194 / Formal charge: 0
Others

1xes

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3IO / Model coordinates PDB-ID: 1XES
History
Create componentMar 6, 2006
Modify descriptorJun 4, 2011
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 3.341OC(=O)C(=O)Cc1c[nH]c2ccccc12
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c(c[nH]2)CC(=O)C(=O)O

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C11H9NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H,14,15)

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InChIKey

InChI 1.03RSTKLPZEZYGQPY-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.043-(1H-indol-3-yl)-2-oxopropanoic acid
OpenEye OEToolkits 1.5.03-(1H-indol-3-yl)-2-oxo-propanoic acid

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PDB entries

Showing all 6 items

PDB-1xes:
Crystal structure of stilbene synthase from Pinus sylvestris

PDB-1xet:
Crystal structure of stilbene synthase from Pinus sylvestris, complexed with methylmalonyl CoA

PDB-4pgn:
CRYSTAL STRUCTURE OF A TRAP PERIPLASMIC SOLUTE BINDING PROTEIN FROM DESULFOVIBRIO ALASKENSIS G20 (Dde_0634, TARGET EFI-510120) WITH BOUND INDOLE PYRUVATE

PDB-7eue:
Structural and mechanistic studies of a novel non-heme iron epimerase/lyase and its utilization in chemoselective synthesis.

PDB-7qek:
Structure of the ligand binding domain of the antibiotic biosynthesis regulator AdmX from the rhizobacterium Serratia plymuthica A153 bound to the auxin indole-3-piruvic acid (IPA).

PDB-8zk8:
Crystal structure of the Decarboxylase KDC4427 mutant E468L in complex with indole-3-pyruvic acid

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