Chemical Components in the PDB

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MSN : Summary

Code

MSN

One-letter code

X

Molecule name

(1R,2R,3R,4S,5R)-4-AMINO-5-(METHYLTHIO)CYCLOPENTANE-1,2,3-TRIOL

Systematic names

ProgramVersionName
ACDLabs 10.04 (1R,2R,3R,4S,5R)-4-amino-5-(methylsulfanyl)cyclopentane-1,2,3-triol
OpenEye OEToolkits 1.5.0 (1R,2R,3R,4S,5R)-4-amino-5-methylsulfanyl-cyclopentane-1,2,3-triol

Formula

C6 H13 N O3 S

Formal charge

0

Molecular weight

179.237 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 OC1C(O)C(N)C(SC)C1O
SMILES CACTVS 3.341 CS[CH]1[CH](N)[CH](O)[CH](O)[CH]1O
SMILES OpenEye OEToolkits 1.5.0 CSC1C(C(C(C1O)O)O)N
Canonical SMILES CACTVS 3.341 CS[C@@H]1[C@@H](N)[C@@H](O)[C@@H](O)[C@H]1O
Canonical SMILES OpenEye OEToolkits 1.5.0 CS[C@@H]1[C@H]([C@H]([C@H]([C@H]1O)O)O)N

IUPAC InChI

InChI=1S/C6H13NO3S/c1-11-6-2(7)3(8)4(9)5(6)10/h2-6,8-10H,7H2,1H3/t2-,3+,4+,5+,6+/m0/s1

IUPAC InChI key

BLOFGONIVNXZME-YDMGZANHSA-N
MSN

wwPDB Information

Atom count

24 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-12-28

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned