Chemical Components in the PDB

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ZT2 : Summary

Code

ZT2

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 12.01 5-[(E)-(2-oxo-2,3-dihydro-1H-inden-1-ylidene)methyl]-1,3-benzodioxole-4-carboxylic acid
OpenEye OEToolkits 1.9.2 5-[(E)-(2-oxidanylidene-3H-inden-1-ylidene)methyl]-1,3-benzodioxole-4-carboxylic acid

Formula

C18 H12 O5

Formal charge

0

Molecular weight

308.285 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C2C(\c1ccccc1C2)=C\c3ccc4OCOc4c3C(=O)O
SMILES CACTVS 3.385 OC(=O)c1c2OCOc2ccc1C=C3C(=O)Cc4ccccc34
SMILES OpenEye OEToolkits 1.9.2 c1ccc2c(c1)CC(=O)C2=Cc3ccc4c(c3C(=O)O)OCO4
Canonical SMILES CACTVS 3.385 OC(=O)c1c2OCOc2ccc1\C=C/3C(=O)Cc4ccccc/34
Canonical SMILES OpenEye OEToolkits 1.9.2 c1ccc\2c(c1)CC(=O)/C2=C/c3ccc4c(c3C(=O)O)OCO4

IUPAC InChI

InChI=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+

IUPAC InChI key

WRNAEMYUELGDPO-NTUHNPAUSA-N
ZT2

wwPDB Information

Atom count

35 (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