Chemical Components in the PDB

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XH2 : Summary

Code

XH2

One-letter code

X

Molecule name

(1R,4R,5R)-1,4,5-trihydroxy-3-(2-hydroxy)ethylcyclohex-2-ene-1-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (1R,4R,5R)-1,4,5-trihydroxy-3-(2-hydroxyethyl)cyclohex-2-ene-1-carboxylic acid
OpenEye OEToolkits 1.7.6 (1R,4R,5R)-3-(2-hydroxyethyl)-1,4,5-tris(oxidanyl)cyclohex-2-ene-1-carboxylic acid

Formula

C9 H14 O6

Formal charge

0

Molecular weight

218.204 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C1(O)C=C(CCO)C(O)C(O)C1
SMILES CACTVS 3.385 OCCC1=C[C](O)(C[CH](O)[CH]1O)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 C1C(C(C(=CC1(C(=O)O)O)CCO)O)O
Canonical SMILES CACTVS 3.385 OCCC1=C[C@](O)(C[C@@H](O)[C@@H]1O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 C1[C@H]([C@@H](C(=C[C@]1(C(=O)O)O)CCO)O)O

IUPAC InChI

InChI=1S/C9H14O6/c10-2-1-5-3-9(15,8(13)14)4-6(11)7(5)12/h3,6-7,10-12,15H,1-2,4H2,(H,13,14)/t6-,7-,9+/m1/s1

IUPAC InChI key

HVNZLWXJZRWNGG-BHNWBGBOSA-N
XH2

wwPDB Information

Atom count

29 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-12-17

Last modified at

2014-04-28

Status

Released

Obsoleted

Not Assigned