English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

QSJ

Summary

Name:	(3R,4R)-1-{3-[(E)-2-(4-chlorophenyl)ethenyl]-4-methoxy-5-methylphenyl}-3,4-dihydroxypyrrolidin-2-one
Formula:	C20 H20 Cl N O4
Formal charge:	0
Formula weight:	373.83 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(3R,4R)-1-{3-[(E)-2-(4-chlorophenyl)ethenyl]-4-methoxy-5-methylphenyl}-3,4-dihydroxypyrrolidin-2-one
OpenEye OEToolkits	2.0.7	(3~{R},4~{R})-1-[3-[(~{E})-2-(4-chlorophenyl)ethenyl]-4-methoxy-5-methyl-phenyl]-3,4-bis(oxidanyl)pyrrolidin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c2(N1CC(C(C1=O)O)O)cc(c(c(c2)[C@H]=[C@H]c3ccc(cc3)Cl)OC)C
InChI	InChI	1.03	InChI=1S/C20H20ClNO4/c1-12-9-16(22-11-17(23)18(24)20(22)25)10-14(19(12)26-2)6-3-13-4-7-15(21)8-5-13/h3-10,17-18,23-24H,11H2,1-2H3/b6-3+/t17-,18-/m1/s1
InChIKey	InChI	1.03	HMEZTOZNZTWJET-YNDRMARASA-N
SMILES_CANONICAL	CACTVS	3.385	COc1c(C)cc(cc1/C=C/c2ccc(Cl)cc2)N3C[C@@H](O)[C@@H](O)C3=O
SMILES	CACTVS	3.385	COc1c(C)cc(cc1C=Cc2ccc(Cl)cc2)N3C[CH](O)[CH](O)C3=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cc(cc(c1OC)/C=C/c2ccc(cc2)Cl)N3C[C@H]([C@H](C3=O)O)O
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc(cc(c1OC)C=Cc2ccc(cc2)Cl)N3CC(C(C3=O)O)O

223532

PDB entries from 2024-08-07

PDB statistics

PDBj update info

Contact PDBj

numon