4EH

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

Created:	2015-03-09
Last modified:	2015-11-25

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2 entries where 4EH is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	44
Chiral Atom Count	2
Bond Count	47
Aromatic Bond Count	16

2D diagram of 4EH

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Chemical Component Summary
Name	(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(pyrazin-2-ylsulfanyl)methyl]pyrrolidin-3-ol
Systematic Name (OpenEye OEToolkits)	(3R,4S)-1-[(4-azanyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(pyrazin-2-ylsulfanylmethyl)pyrrolidin-3-ol
Formula	C₁₆ H₁₉ N₇ O S
Molecular Weight	357.433
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	OC3CN(Cc1cnc2c1ncnc2N)CC3CSc4cnccn4
SMILES	CACTVS	3.385	Nc1ncnc2c(CN3C[CH](O)[CH](CSc4cnccn4)C3)c[nH]c12
SMILES	OpenEye OEToolkits	1.9.2	c1cnc(cn1)SCC2CN(CC2O)Cc3c[nH]c4c3ncnc4N
Canonical SMILES	CACTVS	3.385	Nc1ncnc2c(CN3C[C@H](O)[C@@H](CSc4cnccn4)C3)c[nH]c12
Canonical SMILES	OpenEye OEToolkits	1.9.2	c1cnc(cn1)SC[C@H]2CN(C[C@@H]2O)Cc3c[nH]c4c3ncnc4N
InChI	InChI	1.03	InChI=1S/C16H19N7OS/c17-16-15-14(21-9-22-16)10(3-20-15)5-23-6-11(12(24)7-23)8-25-13-4-18-1-2-19-13/h1-4,9,11-12,20,24H,5-8H2,(H2,17,21,22)/t11-,12+/m1/s1
InChIKey	InChI	1.03	UMOBRIXOOIFSTP-NEPJUHHUSA-N

Related Resource References

Resource Name	Reference
PubChem	72792471

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.