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- ChemComp-CTE: 7-CHLOROTRYPTOPHAN -

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Basic information

EntryDatabase: PDB chemical components / ID: CTE
NameName: 7-chlorotryptophan

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Chemical information

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

2ar8

TRP

Type: L-PEPTIDE LINKING / PDB classification: ATOMP / One letter code: W / Three letter code: CTE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2AR8 / Parent comp.: TRP
History
Create componentAug 31, 2005
Modify descriptorJun 4, 2011
Modify backboneNov 3, 2023
External linksUniChem / ChemSpider / Brenda / ChEBI / ChemicalBook / Metabolights / Nikkaji / PubChem / Rhea / 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 10.04O=C(O)C(N)Cc2c1cccc(Cl)c1nc2
CACTVS 3.352N[CH](Cc1c[nH]c2c(Cl)cccc12)C(O)=O
OpenEye OEToolkits 1.7.0c1cc2c(c[nH]c2c(c1)Cl)CC(C(=O)O)N

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SMILES CANONICAL

CACTVS 3.352N[C@@H](Cc1c[nH]c2c(Cl)cccc12)C(O)=O
OpenEye OEToolkits 1.7.0c1cc2c(c[nH]c2c(c1)Cl)C[C@@H](C(=O)O)N

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InChI

InChI 1.03InChI=1S/C11H11ClN2O2/c12-8-3-1-2-7-6(5-14-10(7)8)4-9(13)11(15)16/h1-3,5,9,14H,4,13H2,(H,15,16)/t9-/m0/s1

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InChIKey

InChI 1.03DMQFGLHRDFQKNR-VIFPVBQESA-N

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SYSTEMATIC NAME

ACDLabs 10.047-chloro-L-tryptophan
OpenEye OEToolkits 1.6.1(2S)-2-azanyl-3-(7-chloro-1H-indol-3-yl)propanoic acid

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PDB entries

Showing all 5 items

PDB-2ar8:
The structure of tryptophan 7-halogenase (PrnA)suggests a mechanism for regioselective chlorination

PDB-2v7l:
PrnB 7Cl-L-tryptophan complex

PDB-2x68:
The ternary complex of PrnB (the second enzyme in pyrrolnitrin biosynthesis pathway), 7-Cl-L-tryptophan and cyanide

PDB-9dfg:
Crystal structure of PrnB in complex with 7-Cl-Trp

PDB-9ea1:
Crystal structure of PrnB in complex with 7-Cl-Trp and cyanide

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