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- ChemComp-ZT4: 5-{(E)-[(2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YLIDENE]METHYL}-1,3... -

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Basic information

EntryDatabase: PDB chemical components / ID: ZT4
NameName: 5-{(E)-[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-ylidene]methyl}-1,3-benzodioxole-4-carboxylic acid

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Chemical information

Composition
Formula: C18H14O5 / Number of atoms: 37 / Formula weight: 310.301 / Formal charge: 0
Others

3zt4

Type: non-polymer / PDB classification: HETAIN / Three letter code: ZT4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3ZT4
History
Create componentJul 1, 2011
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / 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(O)c1c(ccc2OCOc12)/C=C4\c3ccccc3CC4O
CACTVS 3.385O[CH]1Cc2ccccc2C1=Cc3ccc4OCOc4c3C(O)=O
OpenEye OEToolkits 1.9.2c1ccc2c(c1)CC(C2=Cc3ccc4c(c3C(=O)O)OCO4)O

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SMILES CANONICAL

CACTVS 3.385O[C@H]1Cc2ccccc2\C1=C/c3ccc4OCOc4c3C(O)=O
OpenEye OEToolkits 1.9.2c1ccc2c(c1)CC(C2=Cc3ccc4c(c3C(=O)O)OCO4)O

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InChI

InChI 1.03InChI=1S/C18H14O5/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/h1-7,14,19H,8-9H2,(H,20,21)/b13-7+/t14-/m0/s1

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InChIKey

InChI 1.03SLQGUUWKGRSNCG-GUNGLEHYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-{(E)-[(2S)-2-hydroxy-2,3-dihydro-1H-inden-1-ylidene]methyl}-1,3-benzodioxole-4-carboxylic acid
OpenEye OEToolkits 1.9.25-[(2-oxidanyl-2,3-dihydroinden-1-ylidene)methyl]-1,3-benzodioxole-4-carboxylic acid

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PDB entries

Showing all 1 items

PDB-3zt3:
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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