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- ChemComp-ZT2: 5-[(E)-(2-OXO-2,3-DIHYDRO-1H-INDEN-1-YLIDENE)METHYL]-1,3-BENZODIO... -

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Basic information

EntryDatabase: PDB chemical components / ID: ZT2
NameName: 5-[(E)-(2-oxo-2,3-dihydro-1H-inden-1-ylidene)methyl]-1,3-benzodioxole-4-carboxylic acid

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Chemical information

Composition
Formula: C18H12O5 / Number of atoms: 35 / Formula weight: 308.285 / Formal charge: 0
Others

3zt2

Type: non-polymer / PDB classification: HETAIN / Three letter code: ZT2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3ZT2
History
Create componentJul 1, 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=C2C(\c1ccccc1C2)=C\c3ccc4OCOc4c3C(=O)O
CACTVS 3.385OC(=O)c1c2OCOc2ccc1C=C3C(=O)Cc4ccccc34
OpenEye OEToolkits 1.9.2c1ccc2c(c1)CC(=O)C2=Cc3ccc4c(c3C(=O)O)OCO4

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SMILES CANONICAL

CACTVS 3.385OC(=O)c1c2OCOc2ccc1\C=C/3C(=O)Cc4ccccc/34
OpenEye OEToolkits 1.9.2c1ccc\2c(c1)CC(=O)/C2=C/c3ccc4c(c3C(=O)O)OCO4

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InChI

InChI 1.03InChI=1S/C18H12O5/c19-14-8-10-3-1-2-4-12(10)13(14)7-11-5-6-15-17(23-9-22-15)16(11)18(20)21/h1-7H,8-9H2,(H,20,21)/b13-7+

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InChIKey

InChI 1.03WRNAEMYUELGDPO-NTUHNPAUSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-[(E)-(2-oxo-2,3-dihydro-1H-inden-1-ylidene)methyl]-1,3-benzodioxole-4-carboxylic acid
OpenEye OEToolkits 1.9.25-[(E)-(2-oxidanylidene-3H-inden-1-ylidene)methyl]-1,3-benzodioxole-4-carboxylic acid

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PDB entries

Showing all 2 items

PDB-3zt2:
Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based drug design

PDB-3zt4:
Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based drug design

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