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Summary Geometry Related PDB entries

E31

Summary

Name:	2-(4-{[2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]methyl}phenyl)acetamide
Formula:	C21 H20 Cl N3 O
Formal charge:	0
Formula weight:	365.856 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-(4-{[2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]methyl}phenyl)acetamide
OpenEye OEToolkits	2.0.6	2-[4-[[2-(3-chlorophenyl)-6-ethyl-pyrimidin-4-yl]methyl]phenyl]ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CCc2nc(nc(Cc1ccc(CC(=O)N)cc1)c2)c3cc(Cl)ccc3
InChI	InChI	1.03	InChI=1S/C21H20ClN3O/c1-2-18-13-19(10-14-6-8-15(9-7-14)11-20(23)26)25-21(24-18)16-4-3-5-17(22)12-16/h3-9,12-13H,2,10-11H2,1H3,(H2,23,26)
InChIKey	InChI	1.03	FUJWOWGJBPZCTE-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCc1cc(Cc2ccc(CC(N)=O)cc2)nc(n1)c3cccc(Cl)c3
SMILES	CACTVS	3.385	CCc1cc(Cc2ccc(CC(N)=O)cc2)nc(n1)c3cccc(Cl)c3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CCc1cc(nc(n1)c2cccc(c2)Cl)Cc3ccc(cc3)CC(=O)N
SMILES	OpenEye OEToolkits	2.0.6	CCc1cc(nc(n1)c2cccc(c2)Cl)Cc3ccc(cc3)CC(=O)N

220113

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