TPS

THIAMIN PHOSPHATE

Created:	1999-07-08
Last modified:	2011-06-04

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11 entries where TPS is found as a standalone ligand

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Chemical Details
Formal Charge	1
Atom Count	40
Chiral Atom Count	0
Bond Count	41
Aromatic Bond Count	11

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Chemical Component Summary
Name	THIAMIN PHOSPHATE
Systematic Name (OpenEye OEToolkits)	2-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl dihydrogen phosphate
Formula	C₁₂ H₁₈ N₄ O₄ P S
Molecular Weight	345.334
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=P(O)(O)OCCc1sc[n+](c1C)Cc2c(nc(nc2)C)N
SMILES	CACTVS	3.341	Cc1ncc(C[n+]2csc(CCO[P](O)(O)=O)c2C)c(N)n1
SMILES	OpenEye OEToolkits	1.5.0	Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCOP(=O)(O)O
Canonical SMILES	CACTVS	3.341	Cc1ncc(C[n+]2csc(CCO[P](O)(O)=O)c2C)c(N)n1
Canonical SMILES	OpenEye OEToolkits	1.5.0	Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCOP(=O)(O)O
InChI	InChI	1.03	InChI=1S/C12H17N4O4PS/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19)/p+1
InChIKey	InChI	1.03	HZSAJDVWZRBGIF-UHFFFAOYSA-O

Drug Info: DrugBank

DrugBank ID	DB03416
Name	Thiamine(1+) monophosphate
Groups	experimental
Synonyms	Thiamine(1+) monophosphate
CAS number	10023-48-0

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Thiamine-phosphate synthase	MTRISREMMKELLSVYFIMGSNNTKADPVTVVQKALKGGATLYQFREKGG...	unknown

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682