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- ChemComp-11D: 11-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)undecanoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 11D
NameName: 11-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)undecanoic acid
Synonyms: 11-(Dansylamino)undecanoic acid

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Chemical information

Composition
Formula: C23H34N2O4S / Number of atoms: 64 / Formula weight: 434.592 / Formal charge: 0
Others

3akm

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 11D / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3AKM
History
Create componentJul 20, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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 12.01O=C(O)CCCCCCCCCCNS(=O)(=O)c2cccc1c(cccc12)N(C)C
CACTVS 3.370CN(C)c1cccc2c1cccc2[S](=O)(=O)NCCCCCCCCCCC(O)=O
OpenEye OEToolkits 1.7.0CN(C)c1cccc2c1cccc2S(=O)(=O)NCCCCCCCCCCC(=O)O

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SMILES CANONICAL

CACTVS 3.370CN(C)c1cccc2c1cccc2[S](=O)(=O)NCCCCCCCCCCC(O)=O
OpenEye OEToolkits 1.7.0CN(C)c1cccc2c1cccc2S(=O)(=O)NCCCCCCCCCCC(=O)O

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InChI

InChI 1.03InChI=1S/C23H34N2O4S/c1-25(2)21-15-11-14-20-19(21)13-12-16-22(20)30(28,29)24-18-10-8-6-4-3-5-7-9-17-23(26)27/h11-16,24H,3-10,17-18H2,1-2H3,(H,26,27)

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InChIKey

InChI 1.03CEPGVMDMVJGHFQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.0111-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)undecanoic acid
OpenEye OEToolkits 1.7.011-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]undecanoic acid

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PDB entries

Showing all 4 items

PDB-3akm:
X-ray structure of iFABP from human and rat with bound fluorescent fatty acid analogue

PDB-3akn:
X-ray structure of iFABP from human and rat with bound fluorescent fatty acid analogue

PDB-3tdl:
Structure of human serum albumin in complex with DAUDA

PDB-6r2u:
Zinc-alpha2-Glycoprotein with a Fluorescent Dansyl C 11 Fatty Acid

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