Chemical Components in the PDB

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CEZ : Summary

Code

CEZ

One-letter code

X

Molecule name

4-O-beta-D-glucopyranosyl-D-gluconic acid

Synonyms

cellobionic acid
4-O-beta-D-glucosyl-D-gluconic acid
4-O-D-glucosyl-D-gluconic acid
4-O-glucosyl-D-gluconic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 4-O-beta-D-glucopyranosyl-D-gluconic acid
OpenEye OEToolkits 1.9.2 (2R,3R,4R,5R)-4-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2,3,5,6-tetrakis(oxidanyl)hexanoi c acid

Formula

C12 H22 O12

Formal charge

0

Molecular weight

358.296 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O(C(C(C(C(O)=O)O)O)C(O)CO)C1OC(CO)C(O)C(C1O)O
SMILES CACTVS 3.385 OC[CH](O)[CH](O[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)[CH](O)[CH](O)C(O)=O
SMILES OpenEye OEToolkits 1.9.2 C(C1C(C(C(C(O1)OC(C(CO)O)C(C(C(=O)O)O)O)O)O)O)O
Canonical SMILES CACTVS 3.385 OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.9.2 C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C(=O)O)O)O)O)O)O)O

IUPAC InChI

InChI=1S/C12H22O12/c13-1-3(15)10(7(18)8(19)11(21)22)24-12-9(20)6(17)5(16)4(2-14)23-12/h3-10,12-20H,1-2H2,(H,21,22)/t3-,4-,5-,6+,7-,8-,9-,10-,12+/m1/s1

IUPAC InChI key

JYTUSYBCFIZPBE-ZNLUKOTNSA-N
CEZ

wwPDB Information

Atom count

46 (24 without Hydrogen)

Polymer type

Saccharide

Type description

D-saccharide

Type code

ATOMS

Is modified

Yes

Standard parent

BGC

Defined at

2015-05-12

Last modified at

2020-07-17

Status

Released

Obsoleted

Not Assigned