3DH

5'-S-ethyl-5'-thioadenosine

Created:	2008-06-20
Last modified:	2020-06-05

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1 entries where 3DH is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	38
Chiral Atom Count	4
Bond Count	40
Aromatic Bond Count	10

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Chemical Component Summary
Name	5'-S-ethyl-5'-thioadenosine
Synonyms	S-adenosylethane
Systematic Name (OpenEye OEToolkits)	(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(ethylsulfanylmethyl)oxolane-3,4-diol
Formula	C₁₂ H₁₇ N₅ O₃ S
Molecular Weight	311.36
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CSCC)N
SMILES	CACTVS	3.341	CCSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
SMILES	OpenEye OEToolkits	1.5.0	CCSCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
Canonical SMILES	CACTVS	3.341	CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
Canonical SMILES	OpenEye OEToolkits	1.5.0	CCSC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
InChI	InChI	1.03	InChI=1S/C12H17N5O3S/c1-2-21-3-6-8(18)9(19)12(20-6)17-5-16-7-10(13)14-4-15-11(7)17/h4-6,8-9,12,18-19H,2-3H2,1H3,(H2,13,14,15)/t6-,8-,9-,12-/m1/s1
InChIKey	InChI	1.03	HMXHURAGFHWODC-WOUKDFQISA-N

Drug Info: DrugBank

DrugBank ID	DB07052
Name	5'-S-ethyl-5'-thioadenosine
Groups	experimental
Synonyms	5'-S-ethyl-5'-thioadenosine

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Adenosylhomocysteinase	MTGNLVTKNSLTPDVRNGIDFKIADLSLADFGRKELRIAEHEMPGLMSLR...	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