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- ChemComp-3T4: {5-chloro-2-[(4-cyano-3-nitrobenzyl)carbamoyl]phenoxy}acetic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 3T4
NameName: {5-chloro-2-[(4-cyano-3-nitrobenzyl)carbamoyl]phenoxy}acetic acid

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Chemical information

Composition
Formula: C17H12ClN3O6 / Number of atoms: 39 / Formula weight: 389.747 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3T4 / Ideal coordinates details: Corina
History
Create componentAug 3, 2011
Other modificationAug 5, 2011
External linksUniChem / ChemSpider / ChEMBL / PubChem / 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 12.01O=C(c1c(OCC(=O)O)cc(Cl)cc1)NCc2ccc(C#N)c([N+]([O-])=O)c2
CACTVS 3.370OC(=O)COc1cc(Cl)ccc1C(=O)NCc2ccc(C#N)c(c2)[N+]([O-])=O
OpenEye OEToolkits 1.7.2c1cc(c(cc1CNC(=O)c2ccc(cc2OCC(=O)O)Cl)[N+](=O)[O-])C#N

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SMILES CANONICAL

CACTVS 3.370OC(=O)COc1cc(Cl)ccc1C(=O)NCc2ccc(C#N)c(c2)[N+]([O-])=O
OpenEye OEToolkits 1.7.2c1cc(c(cc1CNC(=O)c2ccc(cc2OCC(=O)O)Cl)[N+](=O)[O-])C#N

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InChI

InChI 1.03InChI=1S/C17H12ClN3O6/c18-12-3-4-13(15(6-12)27-9-16(22)23)17(24)20-8-10-1-2-11(7-19)14(5-10)21(25)26/h1-6H,8-9H2,(H,20,24)(H,22,23)

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InChIKey

InChI 1.03VTRDVRBVJGKWET-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01{5-chloro-2-[(4-cyano-3-nitrobenzyl)carbamoyl]phenoxy}acetic acid
OpenEye OEToolkits 1.7.22-[5-chloranyl-2-[(4-cyano-3-nitro-phenyl)methylcarbamoyl]phenoxy]ethanoic acid

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PDB entries

Showing all 1 items

PDB-3t42:
Human aldose reductase in complex with a nitrile-containing IDD inhibitor

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