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Summary Geometry Related PDB entries

PU9

Summary

Name:	8-(2-CHLORO-3,4,5-TRIMETHOXY-BENZYL)-9-PENT-4-YLNYL-9H-PURIN-6-YLAMINE
Formula:	C20 H22 Cl N5 O3
Formal charge:	0
Formula weight:	415.873 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	8-(2-chloro-3,4,5-trimethoxybenzyl)-9-pent-4-yn-1-yl-9H-purin-6-amine
OpenEye OEToolkits	1.5.0	8-[(2-chloro-3,4,5-trimethoxy-phenyl)methyl]-9-pent-4-ynyl-purin-6-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Clc1c(OC)c(OC)c(OC)cc1Cc3nc2c(ncnc2n3CCCC#C)N
SMILES_CANONICAL	CACTVS	3.341	COc1cc(Cc2nc3c(N)ncnc3n2CCCC#C)c(Cl)c(OC)c1OC
SMILES	CACTVS	3.341	COc1cc(Cc2nc3c(N)ncnc3n2CCCC#C)c(Cl)c(OC)c1OC
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	COc1cc(c(c(c1OC)OC)Cl)Cc2nc3c(ncnc3n2CCCC#C)N
SMILES	OpenEye OEToolkits	1.5.0	COc1cc(c(c(c1OC)OC)Cl)Cc2nc3c(ncnc3n2CCCC#C)N
InChI	InChI	1.03	InChI=1S/C20H22ClN5O3/c1-5-6-7-8-26-14(25-16-19(22)23-11-24-20(16)26)10-12-9-13(27-2)17(28-3)18(29-4)15(12)21/h1,9,11H,6-8,10H2,2-4H3,(H2,22,23,24)
InChIKey	InChI	1.03	WUJFGZAAFADPSF-UHFFFAOYSA-N

226262

PDB entries from 2024-10-16

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