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Summary Geometry Related PDB entries

ZUY

Summary

Name:	9-(pent-4-yn-1-yl)-8-[(2,4,6-trimethylphenyl)sulfanyl]-9H-purin-6-amine
Formula:	C19 H21 N5 S
Formal charge:	0
Formula weight:	351.469 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	9-(pent-4-yn-1-yl)-8-[(2,4,6-trimethylphenyl)sulfanyl]-9H-purin-6-amine
OpenEye OEToolkits	2.0.7	9-pent-4-ynyl-8-(2,4,6-trimethylphenyl)sulfanyl-purin-6-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Cc1cc(C)cc(C)c1Sc1nc2c(N)ncnc2n1CCCC#C
InChI	InChI	1.06	InChI=1S/C19H21N5S/c1-5-6-7-8-24-18-15(17(20)21-11-22-18)23-19(24)25-16-13(3)9-12(2)10-14(16)4/h1,9-11H,6-8H2,2-4H3,(H2,20,21,22)
InChIKey	InChI	1.06	FFJTXDGAXOSYBK-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cc(C)c(Sc2nc3c(N)ncnc3n2CCCC#C)c(C)c1
SMILES	CACTVS	3.385	Cc1cc(C)c(Sc2nc3c(N)ncnc3n2CCCC#C)c(C)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cc(c(c(c1)C)Sc2nc3c(ncnc3n2CCCC#C)N)C
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc(c(c(c1)C)Sc2nc3c(ncnc3n2CCCC#C)N)C

250359

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