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Summary Geometry Related PDB entries

PU4

Summary

Name:	9-BUTYL-8-(4-METHOXYBENZYL)-9H-PURIN-6-AMINE
Formula:	C17 H21 N5 O
Formal charge:	0
Formula weight:	311.382 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	9-butyl-8-(4-methoxybenzyl)-9H-purin-6-amine
OpenEye OEToolkits	1.5.0	9-butyl-8-[(4-methoxyphenyl)methyl]purin-6-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	n1c(c2nc(n(c2nc1)CCCC)Cc3ccc(OC)cc3)N
SMILES_CANONICAL	CACTVS	3.341	CCCCn1c(Cc2ccc(OC)cc2)nc3c(N)ncnc13
SMILES	CACTVS	3.341	CCCCn1c(Cc2ccc(OC)cc2)nc3c(N)ncnc13
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CCCCn1c(nc2c1ncnc2N)Cc3ccc(cc3)OC
SMILES	OpenEye OEToolkits	1.5.0	CCCCn1c(nc2c1ncnc2N)Cc3ccc(cc3)OC
InChI	InChI	1.03	InChI=1S/C17H21N5O/c1-3-4-9-22-14(10-12-5-7-13(23-2)8-6-12)21-15-16(18)19-11-20-17(15)22/h5-8,11H,3-4,9-10H2,1-2H3,(H2,18,19,20)
InChIKey	InChI	1.03	NVYATAJRTRFKSW-UHFFFAOYSA-N

219140

PDB entries from 2024-05-01

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