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- ChemComp-9NR: DANSYL-L-ARGININE -

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Basic information

EntryDatabase: PDB chemical components / ID: 9NR
NameName: dansyl-L-arginine

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Chemical information

Composition
Formula: C18H25N5O4S / Number of atoms: 53 / Formula weight: 407.487 / Formal charge: 0
Others

2xvw

ARG

Type: L-PEPTIDE LINKING / PDB classification: ATOMP / One letter code: R / Three letter code: 9NR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2XVW / Parent comp.: ARG
History
Create componentOct 28, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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 10.04O=C(O)C(NS(=O)(=O)c1cccc2c1cccc2N(C)C)CCCNC(=[N@H])N
CACTVS 3.352CN(C)c1cccc2c1cccc2[S](=O)(=O)N[CH](CCCNC(N)=N)C(O)=O
OpenEye OEToolkits 1.6.1CN(C)c1cccc2c1cccc2S(=O)(=O)NC(CCCNC(=N)N)C(=O)O

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C18H25N5O4S/c1-23(2)15-9-3-7-13-12(15)6-4-10-16(13)28(26,27)22-14(17(24)25)8-5-11-21-18(19)20/h3-4,6-7,9-10,14,22H,5,8,11H2,1-2H3,(H,24,25)(H4,19,20,21)/t14-/m0/s1

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InChIKey

InChI 1.03HRBPBWKDJGGGCX-AWEZNQCLSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N~2~-{[5-(dimethylamino)naphthalen-1-yl]sulfonyl}-L-arginine
OpenEye OEToolkits 1.6.1(2S)-5-carbamimidamido-2-[(5-dimethylaminonaphthalen-1-yl)sulfonylamino]pentanoic acid

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PDB entries

Showing all 1 items

PDB-2xvw:
Human serum albumin complexed with dansyl-L-arginine and myristic acid

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