Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

CTS : Summary

Code

CTS

One-letter code

X

Molecule name

CASTANOSPERMINE

Synonyms

(1S,6S,7R,8R,8AR)-1,6,7,8-TETRAHYDROXYINDOLIZIDINE

Systematic names

ProgramVersionName
ACDLabs 10.04 (1S,6S,7R,8R,8aR)-octahydroindolizine-1,6,7,8-tetrol
OpenEye OEToolkits 1.5.0 (1S,4S,6S,7R,8R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,6,7,8-tetrol

Formula

C8 H15 N O4

Formal charge

0

Molecular weight

189.209 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 OC1CCN2C1C(O)C(O)C(O)C2
SMILES CACTVS 3.341 O[CH]1CCN2C[CH](O)[CH](O)[CH](O)[CH]12
SMILES OpenEye OEToolkits 1.5.0 C1CN2CC(C(C(C2C1O)O)O)O
Canonical SMILES CACTVS 3.341 O[C@H]1CCN2C[C@H](O)[C@@H](O)[C@H](O)[C@@H]12
Canonical SMILES OpenEye OEToolkits 1.5.0 C1C[N@]2C[C@@H]([C@H]([C@@H]([C@H]2[C@H]1O)O)O)O

IUPAC InChI

InChI=1S/C8H15NO4/c10-4-1-2-9-3-5(11)7(12)8(13)6(4)9/h4-8,10-13H,1-3H2/t4-,5-,6+,7+,8+/m0/s1

IUPAC InChI key

JDVVGAQPNNXQDW-TVNFTVLESA-N
CTS

wwPDB Information

Atom count

28 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2000-04-10

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned