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VIB : Summary
Code
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VIB
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One-letter code
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X
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Molecule name
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3-(4-AMINO-2-METHYL-PYRIMIDIN-5-YLMETHYL)-5-(2-HYDROXY-ETHYL)-4-METHYL-THIAZOL-3-IUM
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Synonyms
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THIAMIN
VITAMIN B1
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Systematic names
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Formula
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C12 H17 N4 O S
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Formal charge
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1
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Molecular weight
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265.355 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
n1c(c(cnc1C)C[n+]2c(c(sc2)CCO)C)N |
SMILES
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CACTVS |
3.341 |
Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCO |
Canonical SMILES
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CACTVS |
3.341 |
Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCO |
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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 |
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wwPDB Information |
Atom count
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35 (18 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2001-04-17
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Last modified at
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2020-01-26
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Status
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Released
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Obsoleted
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Not Assigned
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