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ZT4

Summary
Name:5-{(E)-[(2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YLIDENE]METHYL}-1,3-BENZODIOXOLE-4-CARBOXYLIC ACID
Formula:C18 H14 O5
Formal charge:0
Formula weight:310.301 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.015-{(E)-[(2S)-2-hydroxy-2,3-dihydro-1H-inden-1-ylidene]methyl}-1,3-benzodioxole-4-carboxylic acid
OpenEye OEToolkits1.9.25-[(2-oxidanyl-2,3-dihydroinden-1-ylidene)methyl]-1,3-benzodioxole-4-carboxylic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(O)c1c(ccc2OCOc12)/C=C4\c3ccccc3CC4O
InChIInChI1.03InChI=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
InChIKeyInChI1.03SLQGUUWKGRSNCG-GUNGLEHYSA-N
SMILES_CANONICALCACTVS3.385O[C@H]1Cc2ccccc2\C1=C/c3ccc4OCOc4c3C(O)=O
SMILESCACTVS3.385O[CH]1Cc2ccccc2C1=Cc3ccc4OCOc4c3C(O)=O
SMILES_CANONICALOpenEye OEToolkits1.9.2c1ccc2c(c1)CC(C2=Cc3ccc4c(c3C(=O)O)OCO4)O
SMILESOpenEye OEToolkits1.9.2c1ccc2c(c1)CC(C2=Cc3ccc4c(c3C(=O)O)OCO4)O

223532

PDB entries from 2024-08-07

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