Chemical Components in the PDB

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164 : Summary

Code

164

One-letter code

X

Molecule name

2-(3-CARBOXYPROPIONYL)-6-HYDROXY-CYCLOHEXA-2,4-DIENE CARBOXYLIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 (1R,6R)-2-(3-carboxypropanoyl)-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid
OpenEye OEToolkits 1.5.0 (1R,6R)-6-hydroxy-2-(4-hydroxy-4-oxo-butanoyl)cyclohexa-2,4-diene-1-carboxylic acid

Formula

C11 H12 O6

Formal charge

0

Molecular weight

240.209 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(C1=CC=CC(O)C1C(=O)O)CCC(=O)O
SMILES CACTVS 3.341 O[CH]1C=CC=C([CH]1C(O)=O)C(=O)CCC(O)=O
SMILES OpenEye OEToolkits 1.5.0 C1=CC(C(C(=C1)C(=O)CCC(=O)O)C(=O)O)O
Canonical SMILES CACTVS 3.341 O[C@@H]1C=CC=C([C@H]1C(O)=O)C(=O)CCC(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C1=C[C@H]([C@@H](C(=C1)C(=O)CCC(=O)O)C(=O)O)O

IUPAC InChI

InChI=1S/C11H12O6/c12-7(4-5-9(14)15)6-2-1-3-8(13)10(6)11(16)17/h1-3,8,10,13H,4-5H2,(H,14,15)(H,16,17)/t8-,10-/m1/s1

IUPAC InChI key

QJYRAJSESKVEAE-PSASIEDQSA-N
164

wwPDB Information

Atom count

29 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-11-19

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned