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- ChemComp-3CF: 3-cyano-L-phenylalanine -

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Basic information

EntryDatabase: PDB chemical components / ID: 3CF
NameName: 3-cyano-L-phenylalanine

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Chemical information

Composition
Formula: C10H10N2O2 / Number of atoms: 24 / Formula weight: 190.199 / Formal charge: 0
Others

3oqy

PHE

Type: L-PEPTIDE LINKING / PDB classification: ATOMP / One letter code: F / Three letter code: 3CF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3OQY / Parent comp.: PHE
History
Create componentSep 7, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify backboneNov 3, 2023
External linksUniChem / ChemSpider / ChEMBL / ChemicalBook / Nikkaji / PubChem / PubChem_TPharma / 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)Cc1cccc(C#N)c1
CACTVS 3.370N[CH](Cc1cccc(c1)C#N)C(O)=O
OpenEye OEToolkits 1.7.0c1cc(cc(c1)C#N)CC(C(=O)O)N

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SMILES CANONICAL

CACTVS 3.370N[C@@H](Cc1cccc(c1)C#N)C(O)=O
OpenEye OEToolkits 1.7.0c1cc(cc(c1)C#N)C[C@@H](C(=O)O)N

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InChI

InChI 1.03InChI=1S/C10H10N2O2/c11-6-8-3-1-2-7(4-8)5-9(12)10(13)14/h1-4,9H,5,12H2,(H,13,14)/t9-/m0/s1

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InChIKey

InChI 1.03ZHUOMTMPTNZOJE-VIFPVBQESA-N

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SYSTEMATIC NAME

ACDLabs 12.013-cyano-L-phenylalanine
OpenEye OEToolkits 1.7.0(2S)-2-azanyl-3-(3-cyanophenyl)propanoic acid

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PDB entries

Showing all 1 items

PDB-7zvv:
Crystal Structure of Unlinked NS2B-NS3 Protease from Zika Virus in Complex with Inhibitor MI-2196

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