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- ChemComp-6CV: 3-bromo-L-phenylalanine -

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Basic information

EntryDatabase: PDB chemical components / ID: 6CV
NameName: 3-bromo-L-phenylalanine

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Chemical information

Composition
Formula: C9H10BrNO2 / Number of atoms: 23 / Formula weight: 244.085 / Formal charge: 0
Others

5ir1

ALA

Type: L-peptide linking / PDB classification: ATOMP / Three letter code: 6CV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5IR1 / Parent comp.: ALA
History
Create componentMar 15, 2016
Initial releaseOct 26, 2016
Modify backboneNov 3, 2023
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 12.01Brc1cccc(CC(N)C(O)=O)c1
CACTVS 3.385N[CH](Cc1cccc(Br)c1)C(O)=O
OpenEye OEToolkits 2.0.4c1cc(cc(c1)Br)CC(C(=O)O)N

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SMILES CANONICAL

CACTVS 3.385N[C@@H](Cc1cccc(Br)c1)C(O)=O
OpenEye OEToolkits 2.0.4c1cc(cc(c1)Br)C[C@@H](C(=O)O)N

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InChI

InChI 1.03InChI=1S/C9H10BrNO2/c10-7-3-1-2-6(4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1

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InChIKey

InChI 1.03GDMOHOYNMWWBAU-QMMMGPOBSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-bromo-L-phenylalanine
OpenEye OEToolkits 2.0.4(2~{S})-2-azanyl-3-(3-bromophenyl)propanoic acid

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PDB entries

Showing all 1 items

PDB-8ke1:
PylRS C-terminus domain mutant bound with L-3-bromophenylalanine and AMPNP

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