TDI

(3R,4S)-1-[(4-AMINO-5H-PYRROLO[3,2-D]PYRIMIDIN-7-YL)METHYL]-4-[(METHYLSULFANYL)METHYL]PYRROLIDIN-3-OL

Created:	2004-12-13
Last modified:	2021-03-13

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7 entries where TDI is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	39
Chiral Atom Count	2
Bond Count	41
Aromatic Bond Count	10

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Chemical Component Summary
Name	(3R,4S)-1-[(4-AMINO-5H-PYRROLO[3,2-D]PYRIMIDIN-7-YL)METHYL]-4-[(METHYLSULFANYL)METHYL]PYRROLIDIN-3-OL
Synonyms	(3R,4S)-1-[9-DEAZAADENIN-9-YL)METHYL]-3-HYDROXY-4-(METHYLTHIOMETHYL)PYRROLIDINE
Systematic Name (OpenEye OEToolkits)	(1S,3R,4S)-1-[(4-amino-5H-pyrrolo[4,5-d]pyrimidin-7-yl)methyl]-4-(methylsulfanylmethyl)pyrrolidin-3-ol
Formula	C₁₃ H₁₉ N₅ O S
Molecular Weight	293.388
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	S(C)CC3CN(Cc2cnc1c2ncnc1N)CC3O
SMILES	CACTVS	3.341	CSC[CH]1CN(C[CH]1O)Cc2c[nH]c3c(N)ncnc23
SMILES	OpenEye OEToolkits	1.5.0	CSCC1CN(CC1O)Cc2c[nH]c3c2ncnc3N
Canonical SMILES	CACTVS	3.341	CSC[C@H]1CN(C[C@@H]1O)Cc2c[nH]c3c(N)ncnc23
Canonical SMILES	OpenEye OEToolkits	1.5.0	CSC[C@H]1C[N@](C[C@@H]1O)Cc2c[nH]c3c2ncnc3N
InChI	InChI	1.03	InChI=1S/C13H19N5OS/c1-20-6-9-4-18(5-10(9)19)3-8-2-15-12-11(8)16-7-17-13(12)14/h2,7,9-10,15,19H,3-6H2,1H3,(H2,14,16,17)/t9-,10+/m1/s1
InChIKey	InChI	1.03	NTHMDFGHOCNNOE-ZJUUUORDSA-N

Drug Info: DrugBank

DrugBank ID	DB08606
Name	(3R,4S)-1-[(4-AMINO-5H-PYRROLO[3,2-D]PYRIMIDIN-7-YL)METHYL]-4-[(METHYLSULFANYL)METHYL]PYRROLIDIN-3-OL
Groups	experimental
Synonyms	(3R,4S)-1-[(4-AMINO-5H-PYRROLO[3,2-D]PYRIMIDIN-7-YL)METHYL]-4-[(METHYLSULFANYL)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