3BK

(2R,3R,4S,5R)-2-[6-amino-8-[(3,4-dichlorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

Created:	2009-01-28
Last modified:	2020-06-05

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1 entries where 3BK is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	47
Chiral Atom Count	4
Bond Count	50
Aromatic Bond Count	16

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Chemical Component Summary
Name	(2R,3R,4S,5R)-2-[6-amino-8-[(3,4-dichlorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
Synonyms	8-[(3,4-dichlorobenzyl)amino]adenosine
Systematic Name (OpenEye OEToolkits)	(2R,3R,4S,5R)-2-[6-amino-8-[(3,4-dichlorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
Formula	C₁₇ H₁₈ Cl₂ N₆ O₄
Molecular Weight	441.269
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Clc1ccc(cc1Cl)CNc3nc2c(ncnc2n3C4OC(C(O)C4O)CO)N
SMILES	CACTVS	3.341	Nc1ncnc2n([CH]3O[CH](CO)[CH](O)[CH]3O)c(NCc4ccc(Cl)c(Cl)c4)nc12
SMILES	OpenEye OEToolkits	1.5.0	c1cc(c(cc1CNc2nc3c(ncnc3n2C4C(C(C(O4)CO)O)O)N)Cl)Cl
Canonical SMILES	CACTVS	3.341	Nc1ncnc2n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(NCc4ccc(Cl)c(Cl)c4)nc12
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1cc(c(cc1CNc2nc3c(ncnc3n2[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)N)Cl)Cl
InChI	InChI	1.03	InChI=1S/C17H18Cl2N6O4/c18-8-2-1-7(3-9(8)19)4-21-17-24-11-14(20)22-6-23-15(11)25(17)16-13(28)12(27)10(5-26)29-16/h1-3,6,10,12-13,16,26-28H,4-5H2,(H,21,24)(H2,20,22,23)/t10-,12-,13-,16-/m1/s1
InChIKey	InChI	1.03	VBJKVZXRYLCYGQ-XNIJJKJLSA-N

Drug Info: DrugBank

DrugBank ID	DB07045
Name	(2R,3R,4S,5R)-2-[6-amino-8-[(3,4-dichlorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
Groups	experimental
Synonyms	(2R,3R,4S,5R)-2-[6-amino-8-[(3,4-dichlorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
BAG family molecular chaperone regulator 1	MAQRGGARRPRGDRERLGSRLRALRPGREPRQSEPPAQRGPPPSGRPPAR...	unknown
Heat shock cognate 71 kDa protein	MSKGPAVGIDLGTTYSCVGVFQHGKVEIIANDQGNRTTPSYVAFTDTERL...	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