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Summary Geometry Related PDB entries

DF9

Summary

Name:	(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(benzylsulfanyl)methyl]pyrrolidin-3-ol
Formula:	C19 H23 N5 O S
Formal charge:	0
Formula weight:	369.484 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(benzylsulfanyl)methyl]pyrrolidin-3-ol
OpenEye OEToolkits	1.5.0	(3R,4S)-1-[(4-amino-5H-pyrrolo[5,4-e]pyrimidin-7-yl)methyl]-4-(benzylsulfanylmethyl)pyrrolidin-3-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	S(Cc1ccccc1)CC4CN(Cc3cnc2c3ncnc2N)CC4O
SMILES_CANONICAL	CACTVS	3.341	Nc1ncnc2c(CN3C[C@H](O)[C@@H](CSCc4ccccc4)C3)c[nH]c12
SMILES	CACTVS	3.341	Nc1ncnc2c(CN3C[CH](O)[CH](CSCc4ccccc4)C3)c[nH]c12
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1ccc(cc1)CSC[C@H]2CN(C[C@@H]2O)Cc3c[nH]c4c3ncnc4N
SMILES	OpenEye OEToolkits	1.5.0	c1ccc(cc1)CSCC2CN(CC2O)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

222036

PDB entries from 2024-07-03

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