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Summary Geometry Related PDB entries

4EH

Summary

Name:	(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(pyrazin-2-ylsulfanyl)methyl]pyrrolidin-3-ol
Formula:	C16 H19 N7 O S
Formal charge:	0
Formula weight:	357.433 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(pyrazin-2-ylsulfanyl)methyl]pyrrolidin-3-ol
OpenEye OEToolkits	1.9.2	(3R,4S)-1-[(4-azanyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(pyrazin-2-ylsulfanylmethyl)pyrrolidin-3-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	OC3CN(Cc1cnc2c1ncnc2N)CC3CSc4cnccn4
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
SMILES_CANONICAL	CACTVS	3.385	Nc1ncnc2c(CN3C[C@H](O)[C@@H](CSc4cnccn4)C3)c[nH]c12
SMILES	CACTVS	3.385	Nc1ncnc2c(CN3C[CH](O)[CH](CSc4cnccn4)C3)c[nH]c12
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1cnc(cn1)SC[C@H]2CN(C[C@@H]2O)Cc3c[nH]c4c3ncnc4N
SMILES	OpenEye OEToolkits	1.9.2	c1cnc(cn1)SCC2CN(CC2O)Cc3c[nH]c4c3ncnc4N

221716

PDB entries from 2024-06-26

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