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Summary Geometry Related PDB entries

A1LWA

Summary

Name:	(3~{R},4~{S},5~{R})-4-[2,4-bis(chloranyl)-3-phenylmethoxy-phenyl]carbonyl-1-ethyl-5-methyl-3-oxidanyl-pyrrolidin-2-one
Formula:	C21 H21 Cl2 N O4
Formal charge:	0
Formula weight:	422.302 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	(3~{R},4~{S},5~{R})-4-[2,4-bis(chloranyl)-3-phenylmethoxy-phenyl]carbonyl-1-ethyl-5-methyl-3-oxidanyl-pyrrolidin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C21H21Cl2NO4/c1-3-24-12(2)16(19(26)21(24)27)18(25)14-9-10-15(22)20(17(14)23)28-11-13-7-5-4-6-8-13/h4-10,12,16,19,26H,3,11H2,1-2H3/t12-,16-,19-/m1/s1
InChIKey	InChI	1.06	OFNHTQNNTWKNME-SMNXXWJPSA-N
SMILES_CANONICAL	CACTVS	3.385	CCN1[C@H](C)[C@@H]([C@@H](O)C1=O)C(=O)c2ccc(Cl)c(OCc3ccccc3)c2Cl
SMILES	CACTVS	3.385	CCN1[CH](C)[CH]([CH](O)C1=O)C(=O)c2ccc(Cl)c(OCc3ccccc3)c2Cl
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCN1[C@@H]([C@@H]([C@H](C1=O)O)C(=O)c2ccc(c(c2Cl)OCc3ccccc3)Cl)C
SMILES	OpenEye OEToolkits	2.0.7	CCN1C(C(C(C1=O)O)C(=O)c2ccc(c(c2Cl)OCc3ccccc3)Cl)C

251801

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