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- ChemComp-HT7: (3S)-3-AMINO-4-(1H-INDOL-3-YL)BUTANOIC ACID -

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Basic information

EntryDatabase: PDB chemical components / ID: HT7
NameName: (3S)-3-amino-4-(1H-indol-3-yl)butanoic acid / Synonyms: BETA-HOMOTRYPTOPHAN

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Chemical information

Composition
Formula: C12H14N2O2 / Number of atoms: 30 / Formula weight: 218.252 / Formal charge: 0
Others

2yj1

TRP

Type: L-PEPTIDE LINKING / PDB classification: ATOMP / One letter code: W / Three letter code: HT7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2YJ1 / Parent comp.: TRP
History
Create componentMay 18, 2011
Modify synonymsMay 23, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Other modificationApr 17, 2019
Modify synonymsMar 1, 2021
Modify backboneNov 3, 2023
External linksUniChem / ChemSpider / Brenda / ChEBI / ChEMBL / Nikkaji / PubChem / SureChEMBL / 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 12.01O=C(O)CC(N)Cc2c1ccccc1nc2
CACTVS 3.370N[CH](CC(O)=O)Cc1c[nH]c2ccccc12
OpenEye OEToolkits 1.7.2c1ccc2c(c1)c(c[nH]2)CC(CC(=O)O)N

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SMILES CANONICAL

CACTVS 3.370N[C@H](CC(O)=O)Cc1c[nH]c2ccccc12
OpenEye OEToolkits 1.7.2c1ccc2c(c1)c(c[nH]2)C[C@@H](CC(=O)O)N

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InChI

InChI 1.03InChI=1S/C12H14N2O2/c13-9(6-12(15)16)5-8-7-14-11-4-2-1-3-10(8)11/h1-4,7,9,14H,5-6,13H2,(H,15,16)/t9-/m0/s1

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InChIKey

InChI 1.03DUVVFMLAHWNDJD-VIFPVBQESA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3S)-3-amino-4-(1H-indol-3-yl)butanoic acid
OpenEye OEToolkits 1.7.2(3S)-3-azanyl-4-(1H-indol-3-yl)butanoic acid

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PDB entries

Showing all 1 items

PDB-4xnd:
Crystal Structure of E. coli Aminopeptidase N in complex with L-Beta Homotryptophan

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