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CWU : Summary

Code

CWU

One-letter code

X

Molecule name

5-[[(1S,2R)-2-oxidanyl-2,3-dihydro-1H-inden-1-yl]methyl]-1,3-benzodioxole-4-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 5-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]methyl}-1,3-benzodioxole-4-carboxylic acid
OpenEye OEToolkits 1.7.6 5-[[(1S,2R)-2-oxidanyl-2,3-dihydro-1H-inden-1-yl]methyl]-1,3-benzodioxole-4-carboxylic acid

Formula

C18 H16 O5

Formal charge

0

Molecular weight

312.317 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)c1c(ccc2OCOc12)CC4c3ccccc3CC4O
SMILES CACTVS 3.385 O[CH]1Cc2ccccc2[CH]1Cc3ccc4OCOc4c3C(O)=O
SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)CC(C2Cc3ccc4c(c3C(=O)O)OCO4)O
Canonical SMILES CACTVS 3.385 O[C@@H]1Cc2ccccc2[C@@H]1Cc3ccc4OCOc4c3C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)C[C@H]([C@H]2Cc3ccc4c(c3C(=O)O)OCO4)O

IUPAC InChI

InChI=1S/C18H16O5/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/h1-6,13-14,19H,7-9H2,(H,20,21)/t13-,14+/m0/s1

IUPAC InChI key

FKYANCWJUDZVNQ-UONOGXRCSA-N
CWU

wwPDB Information

Atom count

39 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-12-04

Last modified at

2019-12-12

Status

Released

Obsoleted

Not Assigned