Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

K71 : Summary

Code

K71

One-letter code

X

Molecule name

3-deoxy-4-O-methyl-alpha-D-manno-oct-2-ulopyranosonic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 3-deoxy-4-O-methyl-alpha-D-manno-oct-2-ulopyranosonic acid
OpenEye OEToolkits 2.0.6 (2~{R},4~{R},5~{R},6~{R})-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-4-methoxy-2,5-bis(oxidanyl)oxane-2-carboxylic acid

Formula

C9 H16 O8

Formal charge

0

Molecular weight

252.219 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 COC1CC(O)(C(O)=O)OC(C1O)C(CO)O
SMILES CACTVS 3.385 CO[CH]1C[C](O)(O[CH]([CH](O)CO)[CH]1O)C(O)=O
SMILES OpenEye OEToolkits 2.0.6 COC1CC(OC(C1O)C(CO)O)(C(=O)O)O
Canonical SMILES CACTVS 3.385 CO[C@@H]1C[C@@](O)(O[C@H]([C@H](O)CO)[C@@H]1O)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 CO[C@@H]1C[C@@](O[C@@H]([C@@H]1O)[C@@H](CO)O)(C(=O)O)O

IUPAC InChI

InChI=1S/C9H16O8/c1-16-5-2-9(15,8(13)14)17-7(6(5)12)4(11)3-10/h4-7,10-12,15H,2-3H2,1H3,(H,13,14)/t4-,5-,6-,7-,9-/m1/s1

IUPAC InChI key

WLRWVSRKOWICBL-DMKSXPFUSA-N
K71

wwPDB Information

Atom count

33 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-11-05

Last modified at

2022-04-15

Status

Released

Obsoleted

Not Assigned