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- ChemComp-IK4: N-({7-[(4-cyanobenzyl)oxy]naphthalen-2-yl}sulfonyl)-D-glutamic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: IK4
NameName: N-({7-[(4-cyanobenzyl)oxy]naphthalen-2-yl}sulfonyl)-D-glutamic acid

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Chemical information

Composition
Formula: C23H20N2O7S / Number of atoms: 53 / Formula weight: 468.479 / Formal charge: 0
Others

2vte

Type: non-polymer / PDB classification: HETAIN / Three letter code: IK4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2VTE
History
Create componentDec 19, 2011
Modify descriptorSep 5, 2014
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)C(NS(=O)(=O)c3ccc2c(cc(OCc1ccc(C#N)cc1)cc2)c3)CCC(=O)O
CACTVS 3.385OC(=O)CC[CH](N[S](=O)(=O)c1ccc2ccc(OCc3ccc(cc3)C#N)cc2c1)C(O)=O
OpenEye OEToolkits 1.9.2c1cc(ccc1COc2ccc3ccc(cc3c2)S(=O)(=O)NC(CCC(=O)O)C(=O)O)C#N

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SMILES CANONICAL

CACTVS 3.385OC(=O)CC[C@@H](N[S](=O)(=O)c1ccc2ccc(OCc3ccc(cc3)C#N)cc2c1)C(O)=O
OpenEye OEToolkits 1.9.2c1cc(ccc1COc2ccc3ccc(cc3c2)S(=O)(=O)N[C@H](CCC(=O)O)C(=O)O)C#N

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InChI

InChI 1.03InChI=1S/C23H20N2O7S/c24-13-15-1-3-16(4-2-15)14-32-19-7-5-17-6-8-20(12-18(17)11-19)33(30,31)25-21(23(28)29)9-10-22(26)27/h1-8,11-12,21,25H,9-10,14H2,(H,26,27)(H,28,29)/t21-/m1/s1

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InChIKey

InChI 1.03DRAFRFXITJJMML-OAQYLSRUSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-({7-[(4-cyanobenzyl)oxy]naphthalen-2-yl}sulfonyl)-D-glutamic acid
OpenEye OEToolkits 1.9.2(2R)-2-[[7-[(4-cyanophenyl)methoxy]naphthalen-2-yl]sulfonylamino]pentanedioic acid

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PDB entries

Showing all 1 items

PDB-2vte:
Crystal structure of MurD ligase in complex with D-Glu containing sulfonamide inhibitor

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