BioLiP

PDB

BioLiP

PDB CCD ID:

QV9

Number of entries in BioLiP:

Chemical formula:

C19 H15 Cl N2 O

InChI:

InChI=1S/C19H15ClN2O/c20-15-6-3-5-13(10-15)17-8-9-22(19(17)23)18-12-21-11-14-4-1-2-7-16(14)18/h1-7,10-12,17H,8-9H2/t17-/m1/s1

InChIKey:

RNKBROMGPBKNFK-QGZVFWFLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)cncc2N3CC[C@@H](C3=O)c4cccc(c4)Cl
CACTVS 3.385	Clc1cccc(c1)[CH]2CCN(C2=O)c3cncc4ccccc34
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)cncc2N3CCC(C3=O)c4cccc(c4)Cl
ACDLabs 12.01	Clc1cccc(c1)C1CCN(c2cncc3ccccc23)C1=O
CACTVS 3.385	Clc1cccc(c1)[C@H]2CCN(C2=O)c3cncc4ccccc34

Name:

(3R)-3-(3-chlorophenyl)-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).