Chemical Components in the PDB

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VIB : Summary

Code

VIB

One-letter code

X

Molecule name

3-(4-AMINO-2-METHYL-PYRIMIDIN-5-YLMETHYL)-5-(2-HYDROXY-ETHYL)-4-METHYL-THIAZOL-3-IUM

Synonyms

THIAMIN, VITAMIN B1

Systematic names

ProgramVersionName
ACDLabs 10.04 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium
OpenEye OEToolkits 1.5.0 2-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol

Formula

C12 H17 N4 O S

Formal charge

1

Molecular weight

265.355 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 n1c(c(cnc1C)C[n+]2c(c(sc2)CCO)C)N
SMILES CACTVS 3.341 Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1
SMILES OpenEye OEToolkits 1.5.0 Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCO
Canonical SMILES CACTVS 3.341 Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCO

IUPAC InChI

InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1

IUPAC InChI key

JZRWCGZRTZMZEH-UHFFFAOYSA-N
VIB

wwPDB Information

Atom count

35 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2001-04-17

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned