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- ChemComp-TAV: N-METHYL-N-{2-[(2-NAPHTHYLSULFONYL)AMINO]-5-[(2-NAPHTHYLSULFONYL)... -

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Basic information

EntryDatabase: PDB chemical components / ID: TAV
NameName: N-methyl-N-{2-[(2-naphthylsulfonyl)amino]-5-[(2-naphthylsulfonyl)oxy]benzoyl}-L-aspartic acid
Synonyms: (S)-2-{METHYL-[2-(NAPHTHALENE-2-SULFONYLAMINO)-5-(NAPHTHALENE-2-SULFONYLOXY)-BENZOYL]-AMINO}-SUCCINIC ACID

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Chemical information

Composition
Formula: C32H26N2O10S2 / Number of atoms: 72 / Formula weight: 662.686 / Formal charge: 0
Others

ASP

Type: L-PEPTIDE LINKING / PDB classification: ATOMP / One letter code: D / Three letter code: TAV / Parent comp.: ASP
History
Create componentJan 21, 2005
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / DrugBank / 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=S(=O)(Oc1cc(c(cc1)NS(=O)(=O)c3cc2ccccc2cc3)C(=O)N(C(C(=O)O)CC(=O)O)C)c5cc4ccccc4cc5
CACTVS 3.341CN([CH](CC(O)=O)C(O)=O)C(=O)c1cc(O[S](=O)(=O)c2ccc3ccccc3c2)ccc1N[S](=O)(=O)c4ccc5ccccc5c4
OpenEye OEToolkits 1.5.0CN(C(CC(=O)O)C(=O)O)C(=O)c1cc(ccc1NS(=O)(=O)c2ccc3ccccc3c2)OS(=O)(=O)c4ccc5ccccc5c4

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SMILES CANONICAL

CACTVS 3.341CN([C@@H](CC(O)=O)C(O)=O)C(=O)c1cc(O[S](=O)(=O)c2ccc3ccccc3c2)ccc1N[S](=O)(=O)c4ccc5ccccc5c4
OpenEye OEToolkits 1.5.0CN([C@@H](CC(=O)O)C(=O)O)C(=O)c1cc(ccc1NS(=O)(=O)c2ccc3ccccc3c2)OS(=O)(=O)c4ccc5ccccc5c4

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InChI

InChI 1.03InChI=1S/C32H26N2O10S2/c1-34(29(32(38)39)19-30(35)36)31(37)27-18-24(44-46(42,43)26-14-11-21-7-3-5-9-23(21)17-26)12-15-28(27)33-45(40,41)25-13-10-20-6-2-4-8-22(20)16-25/h2-18,29,33H,19H2,1H3,(H,35,36)(H,38,39)/t29-/m0/s1

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InChIKey

InChI 1.03JOAALZBSMWLOPQ-LJAQVGFWSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-methyl-N-({2-[(naphthalen-2-ylsulfonyl)amino]-5-[(naphthalen-2-ylsulfonyl)oxy]phenyl}carbonyl)-L-aspartic acid
OpenEye OEToolkits 1.5.0(2S)-2-[methyl-[2-(naphthalen-2-ylsulfonylamino)-5-naphthalen-2-ylsulfonyloxy-phenyl]carbonyl-amino]butanedioic acid

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PDB entries

Showing all 1 items

PDB-1ybg:
MurA inhibited by a derivative of 5-sulfonoxy-anthranilic acid

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