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- ChemComp-9NF: DANSYL-L-PHENYLALANINE -

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Basic information

EntryDatabase: PDB chemical components / ID: 9NF
NameName: dansyl-L-phenylalanine

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Chemical information

Composition
Formula: C21H22N2O4S / Number of atoms: 50 / Formula weight: 398.475 / Formal charge: 0
Others

2xw0

PHE

Type: L-PEPTIDE LINKING / PDB classification: ATOMP / One letter code: F / Three letter code: 9NF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2XW0 / Parent comp.: PHE
History
Create componentOct 28, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / ChEMBL / ChemicalBook / 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 10.04O=C(O)C(NS(=O)(=O)c1cccc2c1cccc2N(C)C)Cc3ccccc3
CACTVS 3.352CN(C)c1cccc2c1cccc2[S](=O)(=O)N[CH](Cc3ccccc3)C(O)=O
OpenEye OEToolkits 1.6.1CN(C)c1cccc2c1cccc2S(=O)(=O)NC(Cc3ccccc3)C(=O)O

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SMILES CANONICAL

CACTVS 3.352CN(C)c1cccc2c1cccc2[S](=O)(=O)N[C@@H](Cc3ccccc3)C(O)=O
OpenEye OEToolkits 1.6.1CN(C)c1cccc2c1cccc2S(=O)(=O)N[C@@H](Cc3ccccc3)C(=O)O

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InChI

InChI 1.03InChI=1S/C21H22N2O4S/c1-23(2)19-12-6-11-17-16(19)10-7-13-20(17)28(26,27)22-18(21(24)25)14-15-8-4-3-5-9-15/h3-13,18,22H,14H2,1-2H3,(H,24,25)/t18-/m0/s1

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InChIKey

InChI 1.03GPIOGTIFRDHWSB-SFHVURJKSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-{[5-(dimethylamino)naphthalen-1-yl]sulfonyl}-L-phenylalanine
OpenEye OEToolkits 1.6.1(2S)-2-[(5-dimethylaminonaphthalen-1-yl)sulfonylamino]-3-phenyl-propanoic acid

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PDB entries

Showing all 1 items

PDB-2xw0:
Human serum albumin complexed with dansyl-L-phenylalanine

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