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- ChemComp-2WB: {2-[5-(3-nitrophenyl)furan-2-yl]phenyl}acetic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 2WB
NameName: {2-[5-(3-nitrophenyl)furan-2-yl]phenyl}acetic acid

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Chemical information

Composition
Formula: C18H13NO5 / Number of atoms: 37 / Formula weight: 323.3 / Formal charge: 0
Others

4prt

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2WB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4PRT
History
Create componentMar 10, 2014
Initial releaseApr 8, 2015
External linksUniChem / ChemSpider / 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 12.01[O-][N+](=O)c3cccc(c2oc(c1c(cccc1)CC(=O)O)cc2)c3
CACTVS 3.385OC(=O)Cc1ccccc1c2oc(cc2)c3cccc(c3)[N+]([O-])=O
OpenEye OEToolkits 1.7.6c1ccc(c(c1)CC(=O)O)c2ccc(o2)c3cccc(c3)[N+](=O)[O-]

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SMILES CANONICAL

CACTVS 3.385OC(=O)Cc1ccccc1c2oc(cc2)c3cccc(c3)[N+]([O-])=O
OpenEye OEToolkits 1.7.6c1ccc(c(c1)CC(=O)O)c2ccc(o2)c3cccc(c3)[N+](=O)[O-]

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InChI

InChI 1.03InChI=1S/C18H13NO5/c20-18(21)11-12-4-1-2-7-15(12)17-9-8-16(24-17)13-5-3-6-14(10-13)19(22)23/h1-10H,11H2,(H,20,21)

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InChIKey

InChI 1.03TZJRKMIARISSGE-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01{2-[5-(3-nitrophenyl)furan-2-yl]phenyl}acetic acid
OpenEye OEToolkits 1.7.62-[2-[5-(3-nitrophenyl)furan-2-yl]phenyl]ethanoic acid

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PDB entries

Showing all 1 items

PDB-4prt:
Human Aldose Reductase complexed with Schl12221 ({2-[5-(3-NITROPHENYL)FURAN-2-YL]PHENYL}ACETIC ACID) at 0.96 A

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