Chemical Components in the PDB

pdbe.org/chem
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  • LBT (Stereoisomer)
  • MAL (Stereoisomer)
  • LAT (Stereoisomer)
  • MAB (Stereoisomer)
  • B2G (Stereoisomer)
  • CBK (Stereoisomer)
  • N9S (Stereoisomer)

CBI : Summary

Code

CBI

One-letter code

X

Molecule name

CELLOBIOSE

Systematic names

ProgramVersionName
ACDLabs 10.04 4-O-beta-D-glucopyranosyl-beta-D-glucopyranose
OpenEye OEToolkits 1.5.0 (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-oxane-3,4,5-triol

Formula

C12 H22 O11

Formal charge

0

Molecular weight

342.296 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O(C1C(OC(O)C(O)C1O)CO)C2OC(C(O)C(O)C2O)CO
SMILES CACTVS 3.341 OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](O)O[CH]2CO)[CH](O)[CH](O)[CH]1O
SMILES OpenEye OEToolkits 1.5.0 C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O
Canonical SMILES CACTVS 3.341 OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
Canonical SMILES OpenEye OEToolkits 1.5.0 C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O

IUPAC InChI

InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12+/m1/s1

IUPAC InChI key

GUBGYTABKSRVRQ-QRZGKKJRSA-N
CBI

wwPDB Information

Atom count

45 (23 without Hydrogen)

Polymer type

Saccharide

Type description

SACCHARIDE

Type code

ATOMS

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned