H64

8-(6-BROMO-BENZO[1,3]DIOXOL-5-YLSULFANYL)-9-(3-ISOPROPYLAMINO-PROPYL)-ADENINE

Created:	2005-06-29
Last modified:	2011-06-04

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2 entries where H64 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	49
Chiral Atom Count	0
Bond Count	52
Aromatic Bond Count	16

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Chemical Component Summary
Name	8-(6-BROMO-BENZO[1,3]DIOXOL-5-YLSULFANYL)-9-(3-ISOPROPYLAMINO-PROPYL)-ADENINE
Systematic Name (OpenEye OEToolkits)	8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine
Formula	C₁₈ H₂₁ Br N₆ O₂ S
Molecular Weight	465.367
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Brc3c(Sc1nc2c(ncnc2n1CCCNC(C)C)N)cc4OCOc4c3
SMILES	CACTVS	3.341	CC(C)NCCCn1c(Sc2cc3OCOc3cc2Br)nc4c(N)ncnc14
SMILES	OpenEye OEToolkits	1.5.0	CC(C)NCCCn1c2c(c(ncn2)N)nc1Sc3cc4c(cc3Br)OCO4
Canonical SMILES	CACTVS	3.341	CC(C)NCCCn1c(Sc2cc3OCOc3cc2Br)nc4c(N)ncnc14
Canonical SMILES	OpenEye OEToolkits	1.5.0	CC(C)NCCCn1c2c(c(ncn2)N)nc1Sc3cc4c(cc3Br)OCO4
InChI	InChI	1.03	InChI=1S/C18H21BrN6O2S/c1-10(2)21-4-3-5-25-17-15(16(20)22-8-23-17)24-18(25)28-14-7-13-12(6-11(14)19)26-9-27-13/h6-8,10,21H,3-5,9H2,1-2H3,(H2,20,22,23)
InChIKey	InChI	1.03	MWGWLDJLENCVRQ-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB07877
Name	8-(6-BROMO-BENZO[1,3]DIOXOL-5-YLSULFANYL)-9-(3-ISOPROPYLAMINO-PROPYL)-ADENINE
Groups	experimental
Synonyms	8-(6-BROMO-BENZO[1,3]DIOXOL-5-YLSULFANYL)-9-(3-ISOPROPYLAMINO-PROPYL)-ADENINE

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Heat shock protein HSP 90-beta	MPEEVHHGEEEVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNASDA...	unknown
Heat shock protein HSP 90-alpha	MPEETQTQDQPMEEEEVETFAFQAEIAQLMSLIINTFYSNKEIFLRELIS...	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