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Summary Geometry Related PDB entries

IHE

Summary

Name:	6-(CYCLOHEXYLAMINO)-9-[2-(4-METHYLPIPERAZIN-1-YL)-ETHYL]-9H-PURINE-2-CARBONITRILE
Synonyms:	NVP-ABE854
Formula:	C19 H28 N8
Formal charge:	0
Formula weight:	368.479 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	6-(cyclohexylamino)-9-[2-(4-methylpiperazin-1-yl)ethyl]-9H-purine-2-carbonitrile
OpenEye OEToolkits	1.5.0	6-(cyclohexylamino)-9-[2-(4-methylpiperazin-1-yl)ethyl]purine-2-carbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	N#Cc2nc1n(cnc1c(n2)NC3CCCCC3)CCN4CCN(CC4)C
SMILES_CANONICAL	CACTVS	3.341	CN1CCN(CC1)CCn2cnc3c(NC4CCCCC4)nc(nc23)C#N
SMILES	CACTVS	3.341	CN1CCN(CC1)CCn2cnc3c(NC4CCCCC4)nc(nc23)C#N
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CN1CCN(CC1)CCn2cnc3c2nc(nc3NC4CCCCC4)C#N
SMILES	OpenEye OEToolkits	1.5.0	CN1CCN(CC1)CCn2cnc3c2nc(nc3NC4CCCCC4)C#N
InChI	InChI	1.03	InChI=1S/C19H28N8/c1-25-7-9-26(10-8-25)11-12-27-14-21-17-18(22-15-5-3-2-4-6-15)23-16(13-20)24-19(17)27/h14-15H,2-12H2,1H3,(H,22,23,24)
InChIKey	InChI	1.03	OGODDSLNRULSMM-UHFFFAOYSA-N

226262

PDB entries from 2024-10-16

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