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Summary Geometry Related PDB entries

WE7

Summary

Name:	3-[(2,6-dichlorophenyl)methyl]-8-(2-methylphenyl)-3H-purin-6-amine
Formula:	C19 H15 Cl2 N5
Formal charge:	0
Formula weight:	384.262 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-[(2,6-dichlorophenyl)methyl]-8-(2-methylphenyl)-3H-purin-6-amine
OpenEye OEToolkits	2.0.7	3-[[2,6-bis(chloranyl)phenyl]methyl]-8-(2-methylphenyl)purin-6-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C1=4C(=C(N)N=CN1Cc2c(Cl)cccc2Cl)N=C(c3c(cccc3)C)N=4
InChI	InChI	1.03	InChI=1S/C19H15Cl2N5/c1-11-5-2-3-6-12(11)18-24-16-17(22)23-10-26(19(16)25-18)9-13-14(20)7-4-8-15(13)21/h2-8,10H,9,22H2,1H3
InChIKey	InChI	1.03	OAGNWWLJSOJIFV-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ccccc1c2nc3n(Cc4c(Cl)cccc4Cl)cnc(N)c3n2
SMILES	CACTVS	3.385	Cc1ccccc1c2nc3n(Cc4c(Cl)cccc4Cl)cnc(N)c3n2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1ccccc1c2nc-3c(ncn(c3n2)Cc4c(cccc4Cl)Cl)N
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccccc1c2nc-3c(ncn(c3n2)Cc4c(cccc4Cl)Cl)N

223790

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