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Summary Geometry Related PDB entries

YAQ

Summary

Name:	(4S)-2-(4-chlorophenyl)-7-methyl-8-pentylimidazo[1,2-a]pyrimidin-5(8H)-one
Formula:	C18 H20 Cl N3 O
Formal charge:	0
Formula weight:	329.824 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(4S)-2-(4-chlorophenyl)-7-methyl-8-pentylimidazo[1,2-a]pyrimidin-5(8H)-one
OpenEye OEToolkits	2.0.7	2-(4-chlorophenyl)-7-methyl-8-pentyl-imidazo[1,2-a]pyrimidin-5-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1ccc(cc1)c1cn2c(n1)N(CCCCC)C(C)=CC2=O
InChI	InChI	1.06	InChI=1S/C18H20ClN3O/c1-3-4-5-10-21-13(2)11-17(23)22-12-16(20-18(21)22)14-6-8-15(19)9-7-14/h6-9,11-12H,3-5,10H2,1-2H3
InChIKey	InChI	1.06	SJBGJXBZVGMLLE-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCCCN1C(=CC(=O)n2cc(nc12)c3ccc(Cl)cc3)C
SMILES	CACTVS	3.385	CCCCCN1C(=CC(=O)n2cc(nc12)c3ccc(Cl)cc3)C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCCCCN1c2nc(cn2C(=O)C=C1C)c3ccc(cc3)Cl
SMILES	OpenEye OEToolkits	2.0.7	CCCCCN1c2nc(cn2C(=O)C=C1C)c3ccc(cc3)Cl

246704

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