DF9

(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(benzylsulfanyl)methyl]pyrrolidin-3-ol

Created:	2008-06-12
Last modified:	2011-06-04

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1 entries where DF9 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	49
Chiral Atom Count	2
Bond Count	52
Aromatic Bond Count	16

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Chemical Component Summary
Name	(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(benzylsulfanyl)methyl]pyrrolidin-3-ol
Systematic Name (OpenEye OEToolkits)	(3R,4S)-1-[(4-amino-5H-pyrrolo[5,4-e]pyrimidin-7-yl)methyl]-4-(benzylsulfanylmethyl)pyrrolidin-3-ol
Formula	C₁₉ H₂₃ N₅ O S
Molecular Weight	369.484
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	S(Cc1ccccc1)CC4CN(Cc3cnc2c3ncnc2N)CC4O
SMILES	CACTVS	3.341	Nc1ncnc2c(CN3C[CH](O)[CH](CSCc4ccccc4)C3)c[nH]c12
SMILES	OpenEye OEToolkits	1.5.0	c1ccc(cc1)CSCC2CN(CC2O)Cc3c[nH]c4c3ncnc4N
Canonical SMILES	CACTVS	3.341	Nc1ncnc2c(CN3C[C@H](O)[C@@H](CSCc4ccccc4)C3)c[nH]c12
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1ccc(cc1)CSC[C@H]2CN(C[C@@H]2O)Cc3c[nH]c4c3ncnc4N
InChI	InChI	1.03	InChI=1S/C19H23N5OS/c20-19-18-17(22-12-23-19)14(6-21-18)7-24-8-15(16(25)9-24)11-26-10-13-4-2-1-3-5-13/h1-6,12,15-16,21,25H,7-11H2,(H2,20,22,23)/t15-,16+/m1/s1
InChIKey	InChI	1.03	DIGGNILBPCEZIV-CVEARBPZSA-N

Drug Info: DrugBank

DrugBank ID	DB07649
Name	(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(benzylsulfanyl)methyl]pyrrolidin-3-ol
Groups	experimental
Synonyms	(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(benzylsulfanyl)methyl]pyrrolidin-3-ol

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase	MKIGIIGAMEEEVTLLRDKIENRQTISLGGCEIYTGQLNGTEVALLKSGI...	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