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- ChemComp-ITR: IMINO-TRYPTOPHAN -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: ITR
NameName: imino-tryptophan

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Chemical information

Composition
Formula: C11H10N2O2 / Number of atoms: 25 / Formula weight: 202.209 / Formal charge: 0
Others

1ddo

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ITR / Model coordinates PDB-ID: 1DDO
History
Create componentJul 8, 1999
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(=[N@H])Cc2c1ccccc1nc2
CACTVS 3.341OC(=O)C(=N)Cc1c[nH]c2ccccc12
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c(c[nH]2)CC(=N)C(=O)O

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C11H10N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,12-13H,5H2,(H,14,15)/b12-9-

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InChIKey

InChI 1.03LKYWXXAVLLVJAS-XFXZXTDPSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2Z)-2-imino-3-(1H-indol-3-yl)propanoic acid
OpenEye OEToolkits 1.5.02-imino-3-(1H-indol-3-yl)propanoic acid

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PDB entries

Showing all 1 items

PDB-1ddo:
REDUCED D-AMINO ACID OXIDASE FROM PIG KIDNEY IN COMPLEX WITH IMINO-TRP

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