Chemical Components in the PDB

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TSI : Summary

Code

TSI

One-letter code

X

Molecule name

(2S,3R)-1-AMINO-2-METHYLBUTANE-2,3-DIOL

Systematic names

ProgramVersionName
ACDLabs 10.04 (2S,3R)-1-amino-2-methylbutane-2,3-diol
OpenEye OEToolkits 1.5.0 (2S,3R)-1-amino-2-methyl-butane-2,3-diol

Formula

C5 H13 N O2

Formal charge

0

Molecular weight

119.162 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 OC(C)C(O)(C)CN
SMILES CACTVS 3.341 C[CH](O)[C](C)(O)CN
SMILES OpenEye OEToolkits 1.5.0 CC(C(C)(CN)O)O
Canonical SMILES CACTVS 3.341 C[C@@H](O)[C@@](C)(O)CN
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@H]([C@](C)(CN)O)O

IUPAC InChI

InChI=1S/C5H13NO2/c1-4(7)5(2,8)3-6/h4,7-8H,3,6H2,1-2H3/t4-,5+/m1/s1

IUPAC InChI key

CNLUNMTZBAHKFI-UHNVWZDZSA-N
TSI

wwPDB Information

Atom count

21 (8 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2000-11-02

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned