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Summary Geometry Related PDB entries

A1C0C

Summary

Name:	4-(4-chlorophenyl)-6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(methylsulfanyl)pyrimidine-5-carbonitrile
Formula:	C18 H20 Cl N5 O S
Formal charge:	0
Formula weight:	389.902 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	4-(4-chlorophenyl)-6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(methylsulfanyl)pyrimidine-5-carbonitrile
OpenEye OEToolkits	3.1.0.0	4-(4-chlorophenyl)-6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylsulfanyl-pyrimidine-5-carbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	OCCN1CCN(CC1)c1nc(SC)nc(c2ccc(Cl)cc2)c1C#N
InChI	InChI	1.06	InChI=1S/C18H20ClN5OS/c1-26-18-21-16(13-2-4-14(19)5-3-13)15(12-20)17(22-18)24-8-6-23(7-9-24)10-11-25/h2-5,25H,6-11H2,1H3
InChIKey	InChI	1.06	UVSXTOAXDVXKRJ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CSc1nc(N2CCN(CCO)CC2)c(C#N)c(n1)c3ccc(Cl)cc3
SMILES	CACTVS	3.385	CSc1nc(N2CCN(CCO)CC2)c(C#N)c(n1)c3ccc(Cl)cc3
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CSc1nc(c(c(n1)N2CCN(CC2)CCO)C#N)c3ccc(cc3)Cl
SMILES	OpenEye OEToolkits	3.1.0.0	CSc1nc(c(c(n1)N2CCN(CC2)CCO)C#N)c3ccc(cc3)Cl

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