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- ChemComp-LKM: N-({6-[(4-CYANO-2-FLUOROBENZYL)OXY]NAPHTHALEN-2-YL}SULFONYL)-D-GL... -

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Basic information

EntryDatabase: PDB chemical components / ID: LKM
NameName: N-({6-[(4-cyano-2-fluorobenzyl)oxy]naphthalen-2-yl}sulfonyl)-D-glutamic acid

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Chemical information

Composition
Formula: C23H19FN2O7S / Number of atoms: 53 / Formula weight: 486.47 / Formal charge: 0
Others

2vtd

Type: non-polymer / Three letter code: LKM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2VTD
History
Create componentMay 14, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / DrugBank / PubChem / PubChem_TPharma / 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)c1ccc3c(c1)ccc(OCc2ccc(C#N)cc2F)c3)CCC(=O)O
CACTVS 3.341OC(=O)CC[CH](N[S](=O)(=O)c1ccc2cc(OCc3ccc(cc3F)C#N)ccc2c1)C(O)=O
OpenEye OEToolkits 1.5.0c1cc(c(cc1C#N)F)COc2ccc3cc(ccc3c2)S(=O)(=O)NC(CCC(=O)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.341OC(=O)CC[C@@H](N[S](=O)(=O)c1ccc2cc(OCc3ccc(cc3F)C#N)ccc2c1)C(O)=O
OpenEye OEToolkits 1.5.0c1cc(c(cc1C#N)F)COc2ccc3cc(ccc3c2)S(=O)(=O)N[C@H](CCC(=O)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C23H19FN2O7S/c24-20-9-14(12-25)1-2-17(20)13-33-18-5-3-16-11-19(6-4-15(16)10-18)34(31,32)26-21(23(29)30)7-8-22(27)28/h1-6,9-11,21,26H,7-8,13H2,(H,27,28)(H,29,30)/t21-/m1/s1

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InChIKey

InChI 1.03IRJUSGUHNFMVCK-OAQYLSRUSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-({6-[(4-cyano-2-fluorobenzyl)oxy]naphthalen-2-yl}sulfonyl)-D-glutamic acid
OpenEye OEToolkits 1.5.0(2R)-2-[[6-[(4-cyano-2-fluoro-phenyl)methoxy]naphthalen-2-yl]sulfonylamino]pentanedioic acid

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PDB entries

Showing all 1 items

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

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