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- ChemComp-VIB: 3-(4-AMINO-2-METHYL-PYRIMIDIN-5-YLMETHYL)-5-(2-HYDROXY-ETHYL)-4-M... -

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Basic information

EntryDatabase: PDB chemical components / ID: VIB
NameName: 3-(4-amino-2-methyl-pyrimidin-5-ylmethyl)-5-(2-hydroxy-ethyl)-4-methyl-thiazol-3-ium
Synonyms: THIAMIN; VITAMIN B1

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Chemical information

Composition
Formula: C12H17N4OS / Number of atoms: 35 / Formula weight: 265.355 / Formal charge: 1
Others

1ig3

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: VIB / Model coordinates PDB-ID: 1IG3
History
Create componentApr 17, 2001
Modify descriptorJun 4, 2011
Modify synonymsDec 17, 2019
Modify synonymsJan 26, 2020
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

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

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SMILES CANONICAL

CACTVS 3.341Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1
OpenEye OEToolkits 1.5.0Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCO

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03JZRWCGZRTZMZEH-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.043-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium
OpenEye OEToolkits 1.5.02-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol

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