BioLiP

PDB

BioLiP

PDB CCD ID:

A1LWA

Number of entries in BioLiP:

Chemical formula:

C21 H21 Cl2 N O4

InChI:

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:

OFNHTQNNTWKNME-SMNXXWJPSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCN1C(C(C(C1=O)O)C(=O)c2ccc(c(c2Cl)OCc3ccccc3)Cl)C
CACTVS 3.385	CCN1[C@H](C)[C@@H]([C@@H](O)C1=O)C(=O)c2ccc(Cl)c(OCc3ccccc3)c2Cl
CACTVS 3.385	CCN1[CH](C)[CH]([CH](O)C1=O)C(=O)c2ccc(Cl)c(OCc3ccccc3)c2Cl
OpenEye OEToolkits 2.0.7	CCN1[C@@H]([C@@H]([C@H](C1=O)O)C(=O)c2ccc(c(c2Cl)OCc3ccccc3)Cl)C

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

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).