BioLiP

PDB

BioLiP

PDB CCD ID:

QSJ

Number of entries in BioLiP:

Chemical formula:

C20 H20 Cl N O4

InChI:

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:

HMEZTOZNZTWJET-YNDRMARASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1cc(cc(c1OC)C=Cc2ccc(cc2)Cl)N3CC(C(C3=O)O)O
ACDLabs 12.01	c2(N1CC(C(C1=O)O)O)cc(c(c(c2)[C@H]=[C@H]c3ccc(cc3)Cl)OC)C
CACTVS 3.385	COc1c(C)cc(cc1/C=C/c2ccc(Cl)cc2)N3C[C@@H](O)[C@@H](O)C3=O
OpenEye OEToolkits 2.0.7	Cc1cc(cc(c1OC)/C=C/c2ccc(cc2)Cl)N3C[C@H]([C@H](C3=O)O)O
CACTVS 3.385	COc1c(C)cc(cc1C=Cc2ccc(Cl)cc2)N3C[CH](O)[CH](O)C3=O

Name:

(3R,4R)-1-{3-[(E)-2-(4-chlorophenyl)ethenyl]-4-methoxy-5-methylphenyl}-3,4-dihydroxypyrrolidin-2-one

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).