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- ChemComp-6G5: 4-chloro-L-tryptophan -

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Basic information

EntryDatabase: PDB chemical components / ID: 6G5
NameName: 4-chloro-L-tryptophan

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Chemical information

Composition
Formula: C11H11ClN2O2 / Number of atoms: 27 / Formula weight: 238.67 / Formal charge: 0
Others

7rnp

Type: non-polymer / PDB classification: HETAIN / Three letter code: 6G5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7RNP
History
Create componentAug 5, 2021
Initial releaseAug 3, 2022
External linksUniChem / ChemSpider / ChemicalBook / CompTox / NMRShiftDB / 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)C(N)Cc1c[NH]c2cccc(Cl)c21
CACTVS 3.385N[CH](Cc1c[nH]c2cccc(Cl)c12)C(O)=O
OpenEye OEToolkits 2.0.7c1cc2c(c(c1)Cl)c(c[nH]2)CC(C(=O)O)N

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SMILES CANONICAL

CACTVS 3.385N[C@@H](Cc1c[nH]c2cccc(Cl)c12)C(O)=O
OpenEye OEToolkits 2.0.7c1cc2c(c(c1)Cl)c(c[nH]2)C[C@@H](C(=O)O)N

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InChI

InChI 1.03InChI=1S/C11H11ClN2O2/c12-7-2-1-3-9-10(7)6(5-14-9)4-8(13)11(15)16/h1-3,5,8,14H,4,13H2,(H,15,16)/t8-/m0/s1

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InChIKey

InChI 1.03NRTHKYABOMUPSC-QMMMGPOBSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-chloro-L-tryptophan
OpenEye OEToolkits 2.0.7(2~{S})-2-azanyl-3-(4-chloranyl-1~{H}-indol-3-yl)propanoic acid

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PDB entries

Showing all 1 items

PDB-7rnp:
Engineered tryptophan synthase b-subunit from Pyrococcus furiosus, PfTrpB2B9_H275E with 4-Cl-Trp non-covalently bound

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