Chemical Components in the PDB

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CGB : Summary

Code

CGB

One-letter code

X

Molecule name

CALYSTEGINE B2

Synonyms

(1S,2R,3S,4R,5S)-8-AZABICYCLO[3.2.1]OCTANE-1,2,3,4-TETROL

Systematic names

ProgramVersionName
ACDLabs 10.04 (1R,2S,3R,4S,5R)-8-azabicyclo[3.2.1]octane-1,2,3,4-tetrol
OpenEye OEToolkits 1.5.0 (1R,2S,3R,4S,5R)-8-azabicyclo[3.2.1]octane-1,2,3,4-tetrol

Formula

C7 H13 N O4

Formal charge

0

Molecular weight

175.182 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 OC12NC(CC1)C(O)C(O)C2O
SMILES CACTVS 3.341 O[CH]1[CH](O)[CH](O)[C]2(O)CC[CH]1N2
SMILES OpenEye OEToolkits 1.5.0 C1CC2(C(C(C(C1N2)O)O)O)O
Canonical SMILES CACTVS 3.341 O[C@@H]1[C@@H](O)[C@H](O)[C@]2(O)CC[C@H]1N2
Canonical SMILES OpenEye OEToolkits 1.5.0 C1C[C@]2([C@H]([C@@H]([C@H]([C@@H]1N2)O)O)O)O

IUPAC InChI

InChI=1S/C7H13NO4/c9-4-3-1-2-7(12,8-3)6(11)5(4)10/h3-6,8-12H,1-2H2/t3-,4+,5-,6+,7-/m1/s1

IUPAC InChI key

FXFBVZOJVHCEDO-IBISWUOJSA-N
CGB

wwPDB Information

Atom count

25 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-01-09

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned