BioLiP

PDB

BioLiP

PDB CCD ID:

R66

Number of entries in BioLiP:

Chemical formula:

C19 H15 Cl N2 O2

InChI:

InChI=1S/C19H15ClN2O2/c20-15-6-3-5-14(10-15)19(24)8-9-22(18(19)23)17-12-21-11-13-4-1-2-7-16(13)17/h1-7,10-12,24H,8-9H2/t19-/m1/s1

InChIKey:

YJEUVMCEEMSKGZ-LJQANCHMSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)cncc2N3CCC(C3=O)(c4cccc(c4)Cl)O
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)cncc2N3CC[C@](C3=O)(c4cccc(c4)Cl)O
CACTVS 3.385	O[C]1(CCN(C1=O)c2cncc3ccccc23)c4cccc(Cl)c4
CACTVS 3.385	O[C@]1(CCN(C1=O)c2cncc3ccccc23)c4cccc(Cl)c4
ACDLabs 12.01	Clc1cccc(c1)C1(O)CCN(c2cncc3ccccc23)C1=O

Name:

(3R)-3-(3-chlorophenyl)-3-hydroxy-1-(isoquinolin-4-yl)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).