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Summary Geometry Related PDB entries

PU8

Summary

Name:	9-BUTYL-8-(2-CHLORO-3,4,5-TRIMETHOXY-BENZYL)-9H-PURIN-6-YLAMINE
Formula:	C19 H24 Cl N5 O3
Formal charge:	0
Formula weight:	405.879 Da
Component type:	NON-POLYMER

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Clc1c(OC)c(OC)c(OC)cc1Cc3nc2c(ncnc2n3CCCC)N
SMILES_CANONICAL	CACTVS	3.341	CCCCn1c(Cc2cc(OC)c(OC)c(OC)c2Cl)nc3c(N)ncnc13
SMILES	CACTVS	3.341	CCCCn1c(Cc2cc(OC)c(OC)c(OC)c2Cl)nc3c(N)ncnc13
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CCCCn1c(nc2c1ncnc2N)Cc3cc(c(c(c3Cl)OC)OC)OC
SMILES	OpenEye OEToolkits	1.5.0	CCCCn1c(nc2c1ncnc2N)Cc3cc(c(c(c3Cl)OC)OC)OC
InChI	InChI	1.03	InChI=1S/C19H24ClN5O3/c1-5-6-7-25-13(24-15-18(21)22-10-23-19(15)25)9-11-8-12(26-2)16(27-3)17(28-4)14(11)20/h8,10H,5-7,9H2,1-4H3,(H2,21,22,23)
InChIKey	InChI	1.03	IVPCTHKPOPQMSX-UHFFFAOYSA-N

247947

PDB entries from 2026-01-21

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