HTL

2-ACETYL-THIAMINE DIPHOSPHATE

Created:	2001-11-26
Last modified:	2020-06-05

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13 entries where HTL is found as a standalone ligand

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

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Chemical Component Summary
Name	2-ACETYL-THIAMINE DIPHOSPHATE
Synonyms	2-ACETYL-3-[(4-AMINO-2-METHYL-5-PYRIMIDINYL)METHYL]-4-METHYL-5-(4,6,6-TRIHYDROXY-3,5-DIOXA-4,6-DIPHOSPHAHEX-1-YL)THIAZOLIUM INNER SALT P,P'-DIOXIDE
Systematic Name (OpenEye OEToolkits)	2-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-2-ethanoyl-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl phosphono hydrogen phosphate
Formula	C₁₄ H₂₁ N₄ O₈ P₂ S
Molecular Weight	467.351
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(c1sc(c([n+]1Cc2cnc(nc2N)C)C)CCOP(=O)(O)OP(=O)(O)O)C
SMILES	CACTVS	3.341	CC(=O)c1sc(CCO[P](O)(=O)O[P](O)(O)=O)c(C)[n+]1Cc2cnc(C)nc2N
SMILES	OpenEye OEToolkits	1.5.0	Cc1c(sc([n+]1Cc2cnc(nc2N)C)C(=O)C)CCOP(=O)(O)OP(=O)(O)O
Canonical SMILES	CACTVS	3.341	CC(=O)c1sc(CCO[P@](O)(=O)O[P](O)(O)=O)c(C)[n+]1Cc2cnc(C)nc2N
Canonical SMILES	OpenEye OEToolkits	1.5.0	Cc1c(sc([n+]1Cc2cnc(nc2N)C)C(=O)C)CCO[P@@](=O)(O)OP(=O)(O)O
InChI	InChI	1.03	InChI=1S/C14H20N4O8P2S/c1-8-12(4-5-25-28(23,24)26-27(20,21)22)29-14(9(2)19)18(8)7-11-6-16-10(3)17-13(11)15/h6H,4-5,7H2,1-3H3,(H4-,15,16,17,20,21,22,23,24)/p+1
InChIKey	InChI	1.03	GYRGKLZCJRVYRV-UHFFFAOYSA-O

Drug Info: DrugBank

DrugBank ID	DB02410
Name	2-Acetyl-3-[(4-Amino-2-Methyl-5-Pyrimidinyl)Methyl]-4-Methyl-5-(4,6,6-Trihydroxy-3,5-Dioxa-4,6-Diphosphahex-1-Yl)Thiazolium Inner Salt P,P'-Dioxide
Groups	experimental
Synonyms	2-Acetyl-3-[(4-Amino-2-Methyl-5-Pyrimidinyl)Methyl]-4-Methyl-5-(4,6,6-Trihydroxy-3,5-Dioxa-4,6-Diphosphahex-1-Yl)Thiazolium Inner Salt P,P'-Dioxide

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Pyruvate-flavodoxin oxidoreductase	MGKKMMTTDGNTATAHVAYAMSEVAAIYPITPSSTMGEEADDWAAQGRKN...	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