Chemical Components in the PDB

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M2C : Summary

Code

M2C

One-letter code

X

Molecule name

(2S)-2-AMINO-4-(METHYLSULFANYL)-1-PYRIDIN-2-YLBUTANE-1,1-DIOL

Systematic names

ProgramVersionName
ACDLabs 10.04 (2S)-2-amino-4-(methylsulfanyl)-1-pyridin-2-ylbutane-1,1-diol
OpenEye OEToolkits 1.5.0 (2S)-2-amino-4-methylsulfanyl-1-pyridin-2-yl-butane-1,1-diol

Formula

C10 H16 N2 O2 S

Formal charge

0

Molecular weight

228.311 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 OC(O)(c1ncccc1)C(N)CCSC
SMILES CACTVS 3.341 CSCC[CH](N)C(O)(O)c1ccccn1
SMILES OpenEye OEToolkits 1.5.0 CSCCC(C(c1ccccn1)(O)O)N
Canonical SMILES CACTVS 3.341 CSCC[C@H](N)C(O)(O)c1ccccn1
Canonical SMILES OpenEye OEToolkits 1.5.0 CSCC[C@@H](C(c1ccccn1)(O)O)N

IUPAC InChI

InChI=1S/C10H16N2O2S/c1-15-7-5-8(11)10(13,14)9-4-2-3-6-12-9/h2-4,6,8,13-14H,5,7,11H2,1H3/t8-/m0/s1

IUPAC InChI key

JPZQHIBHGCCNKS-QMMMGPOBSA-N
M2C

wwPDB Information

Atom count

31 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-09-25

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned