Chemical Components in the PDB

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KDB : Summary

Code

KDB

One-letter code

X

Molecule name

3,4,5-trideoxy-alpha-D-erythro-oct-3-en-2-ulopyranosonic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 3,4,5-trideoxy-alpha-D-erythro-oct-3-en-2-ulopyranosonic acid
OpenEye OEToolkits 2.0.7 (2~{S},6~{R})-2-[(1~{R})-1,2-bis(oxidanyl)ethyl]-6-oxidanyl-2,3-dihydropyran-6-carboxylic acid

Formula

C8 H12 O6

Formal charge

0

Molecular weight

204.177 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OC1(C(=O)O)C=CCC(C(CO)O)O1
SMILES CACTVS 3.385 OC[CH](O)[CH]1CC=C[C](O)(O1)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 C1C=CC(OC1C(CO)O)(C(=O)O)O
Canonical SMILES CACTVS 3.385 OC[C@@H](O)[C@@H]1CC=C[C@@](O)(O1)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 C1C=C[C@@](O[C@@H]1[C@@H](CO)O)(C(=O)O)O

IUPAC InChI

InChI=1S/C8H12O6/c9-4-5(10)6-2-1-3-8(13,14-6)7(11)12/h1,3,5-6,9-10,13H,2,4H2,(H,11,12)/t5-,6+,8-/m1/s1

IUPAC InChI key

ITFIFEKDEVIBCW-GKROBHDKSA-N
KDB

wwPDB Information

Atom count

26 (14 without Hydrogen)

Polymer type

Saccharide

Type description

D-saccharide, alpha linking

Type code

ATOMS

Is modified

No

Standard parent

Not Assigned

Defined at

2008-01-04

Last modified at

2020-07-17

Status

Released

Obsoleted

Not Assigned