HE3

2-HYDROXYETHYL DIHYDROTHIACHROME DIPHOSPHATE

Created:	2003-04-10
Last modified:	2021-03-13

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2 entries where HE3 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	51
Chiral Atom Count	3
Bond Count	53
Aromatic Bond Count	6

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Chemical Component Summary
Name	2-HYDROXYETHYL DIHYDROTHIACHROME DIPHOSPHATE
Synonyms	2-{(9AS)-9A-[(1S)-1-HYDROXYETHYL]-2,7-DIMETHYL-9A,10-DIHYDRO-5H-PYRIMIDO[4,5-D][1,3]THIAZOLO[3,2-A]PYRIMIDIN-8-YL}ETHYL TRIHYDROGEN DIPHOSPHATE
Systematic Name (OpenEye OEToolkits)	n/a
Formula	C₁₄ H₂₂ N₄ O₈ P₂ S
Molecular Weight	468.359
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=P(O)(O)OP(=O)(O)OCCC=2SC3(Nc1nc(ncc1CN3C=2C)C)C(O)C
SMILES	CACTVS	3.341	C[CH](O)[C]12Nc3nc(C)ncc3CN1C(=C(CCO[P](O)(=O)O[P](O)(O)=O)S2)C
SMILES	OpenEye OEToolkits	1.5.0	Cc1ncc2c(n1)NC3(N(C2)C(=C(S3)CCOP(=O)(O)OP(=O)(O)O)C)C(C)O
Canonical SMILES	CACTVS	3.341	C[C@H](O)[C@]12Nc3nc(C)ncc3CN1C(=C(CCO[P@@](O)(=O)O[P](O)(O)=O)S2)C
Canonical SMILES	OpenEye OEToolkits	1.5.0	Cc1ncc2c(n1)N[C@]3([N@@](C2)C(=C(S3)CCO[P@](=O)(O)OP(=O)(O)O)C)[C@H](C)O
InChI	InChI	1.03	InChI=1S/C14H22N4O8P2S/c1-8-12(4-5-25-28(23,24)26-27(20,21)22)29-14(9(2)19)17-13-11(7-18(8)14)6-15-10(3)16-13/h6,9,19H,4-5,7H2,1-3H3,(H,23,24)(H,15,16,17)(H2,20,21,22)/t9-,14-/m0/s1
InChIKey	InChI	1.03	UQFVHIGKDHNMJT-XPTSAGLGSA-N

Drug Info: DrugBank

DrugBank ID	DB03361
Name	2-{(9as)-9a-[(1s)-1-Hydroxyethyl]-2,7-Dimethyl-9a,10-Dihydro-5h-Pyrimido[4,5-D][1,3]Thiazolo[3,2-a]Pyrimidin-8-Yl}Ethyl Trihydrogen Diphosphate
Groups	experimental
Synonyms	2-{(9as)-9a-[(1s)-1-Hydroxyethyl]-2,7-Dimethyl-9a,10-Dihydro-5h-Pyrimido[4,5-D][1,3]Thiazolo[3,2-a]Pyrimidin-8-Yl}Ethyl Trihydrogen Diphosphate

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Acetolactate synthase, catabolic	MDKQYPVRQWAHGADLVVSQLEAQGVRQVFGIPGAKIDKVFDSLLDSSIR...	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