DTA

(2S,3S,4R,5R,2'S,3'S,4'R,5'R)-2,2'-[DITHIOBIS(METHYLENE)]BIS[5-(6-AMINO-9H-PURIN-9-YL)TETRAHYDROFURAN-3,4-DIOL]

Created:	2006-08-17
Last modified:	2020-06-05

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2 entries where DTA is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	62
Chiral Atom Count	8
Bond Count	67
Aromatic Bond Count	20

2D diagram of DTA

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Chemical Component Summary
Name	(2S,3S,4R,5R,2'S,3'S,4'R,5'R)-2,2'-[DITHIOBIS(METHYLENE)]BIS[5-(6-AMINO-9H-PURIN-9-YL)TETRAHYDROFURAN-3,4-DIOL]
Synonyms	DI-(5'-THIOADENOSINE)
Systematic Name (OpenEye OEToolkits)	(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyldisulfanylmethyl]oxolane-3,4-diol
Formula	C₂₀ H₂₄ N₁₀ O₆ S₂
Molecular Weight	564.598
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CSSCC6OC(n4c5ncnc(N)c5nc4)C(O)C6O)N
SMILES	CACTVS	3.341	Nc1ncnc2n(cnc12)[CH]3O[CH](CSSC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)[CH](O)[CH]3O
SMILES	OpenEye OEToolkits	1.5.0	c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CSSCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)N
Canonical SMILES	CACTVS	3.341	Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CSSC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)[C@@H](O)[C@H]3O
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSSC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)N
InChI	InChI	1.03	InChI=1S/C20H24N10O6S2/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(35-19)1-37-38-2-8-12(32)14(34)20(36-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1
InChIKey	InChI	1.03	HYGRWPFOTXXMNB-XPWFQUROSA-N

Related Resource References

Resource Name	Reference
PubChem	16741199
ChEMBL	CHEMBL561654

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.