V4E

Thiamine Triphosphate

Created:	2015-06-24
Last modified:	2015-08-05

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1 entries where V4E is found as a standalone ligand

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Chemical Details
Formal Charge	1
Atom Count	50
Chiral Atom Count	0
Bond Count	51
Aromatic Bond Count	11

2D diagram of V4E

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Chemical Component Summary
Name	Thiamine Triphosphate
Systematic Name (OpenEye OEToolkits)	[2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
Formula	C₁₂ H₂₀ N₄ O₁₀ P₃ S
Molecular Weight	505.294
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	Cc1ncc(C[n+]2csc(CCO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)c2C)c(N)n1
SMILES	OpenEye OEToolkits	1.7.6	Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCOP(=O)(O)OP(=O)(O)OP(=O)(O)O
Canonical SMILES	CACTVS	3.385	Cc1ncc(C[n+]2csc(CCO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)c2C)c(N)n1
Canonical SMILES	OpenEye OEToolkits	1.7.6	Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCOP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChI	InChI	1.03	InChI=1S/C12H19N4O10P3S/c1-8-11(30-7-16(8)6-10-5-14-9(2)15-12(10)13)3-4-24-28(20,21)26-29(22,23)25-27(17,18)19/h5,7H,3-4,6H2,1-2H3,(H5-,13,14,15,17,18,19,20,21,22,23)/p+1
InChIKey	InChI	1.03	IWLROWZYZPNOFC-UHFFFAOYSA-O

Related Resource References

Resource Name	Reference
PubChem	511
ChEMBL	CHEMBL3307173
ChEBI	CHEBI:9534

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.