Chemical Components in the PDB

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SKM : Summary

Code

SKM

One-letter code

X

Molecule name

(3R,4S,5R)-3,4,5-TRIHYDROXYCYCLOHEX-1-ENE-1-CARBOXYLIC ACID

Synonyms

SHIKIMATE

Systematic names

ProgramVersionName
ACDLabs 10.04 (3R,4S,5R)-3,4,5-trihydroxycyclohex-1-ene-1-carboxylic acid
OpenEye OEToolkits 1.5.0 (3R,4S,5R)-3,4,5-trihydroxycyclohexene-1-carboxylic acid

Formula

C7 H10 O5

Formal charge

0

Molecular weight

174.151 Da

SMILES

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

IUPAC InChI

InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s1

IUPAC InChI key

JXOHGGNKMLTUBP-HSUXUTPPSA-N
SKM

wwPDB Information

Atom count

22 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-08-16

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned