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Summary Geometry Related PDB entries

A1EDN

Summary

Name:	(5~{S})-1-(3-chloranyl-4-methoxy-phenyl)-5-[4-(3-methyl-1,2-benzoxazol-5-yl)-1-[(2~{R})-2-morpholin-4-ylpropyl]imidazol-2-yl]pyrrolidin-2-one
Formula:	C29 H32 Cl N5 O4
Formal charge:	0
Formula weight:	550.048 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	(5~{S})-1-(3-chloranyl-4-methoxy-phenyl)-5-[4-(3-methyl-1,2-benzoxazol-5-yl)-1-[(2~{R})-2-morpholin-4-ylpropyl]imidazol-2-yl]pyrrolidin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C29H32ClN5O4/c1-18(33-10-12-38-13-11-33)16-34-17-24(20-4-7-26-22(14-20)19(2)32-39-26)31-29(34)25-6-9-28(36)35(25)21-5-8-27(37-3)23(30)15-21/h4-5,7-8,14-15,17-18,25H,6,9-13,16H2,1-3H3/t18-,25+/m1/s1
InChIKey	InChI	1.06	KUECYLYQFQZBBX-CJAUYULYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(cc1Cl)N2[C@@H](CCC2=O)c3nc(cn3C[C@@H](C)N4CCOCC4)c5ccc6onc(C)c6c5
SMILES	CACTVS	3.385	COc1ccc(cc1Cl)N2[CH](CCC2=O)c3nc(cn3C[CH](C)N4CCOCC4)c5ccc6onc(C)c6c5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c2cc(ccc2on1)c3cn(c(n3)[C@@H]4CCC(=O)N4c5ccc(c(c5)Cl)OC)C[C@@H](C)N6CCOCC6
SMILES	OpenEye OEToolkits	2.0.7	Cc1c2cc(ccc2on1)c3cn(c(n3)C4CCC(=O)N4c5ccc(c(c5)Cl)OC)CC(C)N6CCOCC6

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