Chemical Components in the PDB

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Code

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One-letter code

X

Molecule name

PREPHENIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 cis-1-(2-carboxy-2-oxoethyl)-4-hydroxycyclohexa-2,5-diene-1-carboxylic acid
OpenEye OEToolkits 1.5.0 4-hydroxy-1-(3-hydroxy-2,3-dioxo-propyl)cyclohexa-2,5-diene-1-carboxylic acid

Formula

C10 H10 O6

Formal charge

0

Molecular weight

226.183 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(C(=O)O)CC1(C=CC(O)C=C1)C(=O)O
SMILES CACTVS 3.341 O[CH]1C=C[C](CC(=O)C(O)=O)(C=C1)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 C1=CC(C=CC1O)(CC(=O)C(=O)O)C(=O)O
Canonical SMILES CACTVS 3.341 O[C@H]1C=C[C@](CC(=O)C(O)=O)(C=C1)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C1=CC(C=CC1O)(CC(=O)C(=O)O)C(=O)O

IUPAC InChI

InChI=1S/C10H10O6/c11-6-1-3-10(4-2-6,9(15)16)5-7(12)8(13)14/h1-4,6,11H,5H2,(H,13,14)(H,15,16)/t6-,10+

IUPAC InChI key

FPWMCUPFBRFMLH-XGAOUMNUSA-N
PRE

wwPDB Information

Atom count

26 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned