Chemical Components in the PDB

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ZT4 : Summary

Code

ZT4

One-letter code

X

Molecule name

5-{(E)-[(2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YLIDENE]METHYL}-1,3-BENZODIOXOLE-4-CARBOXYLIC ACID

Systematic names

ProgramVersionName
ACDLabs 12.01 5-{(E)-[(2S)-2-hydroxy-2,3-dihydro-1H-inden-1-ylidene]methyl}-1,3-benzodioxole-4-carboxylic acid
OpenEye OEToolkits 1.9.2 5-[(2-oxidanyl-2,3-dihydroinden-1-ylidene)methyl]-1,3-benzodioxole-4-carboxylic acid

Formula

C18 H14 O5

Formal charge

0

Molecular weight

310.301 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)c1c(ccc2OCOc12)/C=C4\c3ccccc3CC4O
SMILES CACTVS 3.385 O[CH]1Cc2ccccc2C1=Cc3ccc4OCOc4c3C(O)=O
SMILES OpenEye OEToolkits 1.9.2 c1ccc2c(c1)CC(C2=Cc3ccc4c(c3C(=O)O)OCO4)O
Canonical SMILES CACTVS 3.385 O[C@H]1Cc2ccccc2\C1=C/c3ccc4OCOc4c3C(O)=O
Canonical SMILES OpenEye OEToolkits 1.9.2 c1ccc2c(c1)CC(C2=Cc3ccc4c(c3C(=O)O)OCO4)O

IUPAC InChI

InChI=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

IUPAC InChI key

SLQGUUWKGRSNCG-GUNGLEHYSA-N
ZT4

wwPDB Information

Atom count

37 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-07-01

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned