BioLiP

PDB

BioLiP

PDB CCD ID:

P4R

Number of entries in BioLiP:

Chemical formula:

C20 H14 Cl N3 O3

InChI:

InChI=1S/C20H14ClN3O3/c21-13-5-6-17-15(9-13)20(7-8-27-17)18(25)24(19(26)23-20)16-11-22-10-12-3-1-2-4-14(12)16/h1-6,9-11H,7-8H2,(H,23,26)/t20-/m0/s1

InChIKey:

FSSOHAWMSBZQQQ-FQEVSTJZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)cncc2N3C(=O)C4(CCOc5c4cc(cc5)Cl)NC3=O
ACDLabs 12.01	Clc1ccc2OCCC3(NC(=O)N(C3=O)c3cncc4ccccc43)c2c1
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)cncc2N3C(=O)[C@@]4(CCOc5c4cc(cc5)Cl)NC3=O
CACTVS 3.385	Clc1ccc2OCC[C@]3(NC(=O)N(C3=O)c4cncc5ccccc45)c2c1
CACTVS 3.385	Clc1ccc2OCC[C]3(NC(=O)N(C3=O)c4cncc5ccccc45)c2c1

Name:

(1'M,4S)-6-chloro-1'-(isoquinolin-4-yl)-2,3-dihydrospiro[[1]benzopyran-4,4'-imidazolidine]-2',5'-dione

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).