BioLiP

PDB

BioLiP

PDB CCD ID:

QS3

Number of entries in BioLiP:

Chemical formula:

C21 H16 Cl N3 O3

InChI:

InChI=1S/C21H16ClN3O3/c1-24-20(27)25(17-12-23-11-13-4-2-3-5-15(13)17)19(26)21(24)8-9-28-18-7-6-14(22)10-16(18)21/h2-7,10-12H,8-9H2,1H3/t21-/m0/s1

InChIKey:

JBTXEVNTEFVYSG-NRFANRHFSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN1C(=O)N(C(=O)[C@@]12CCOc3ccc(Cl)cc23)c4cncc5ccccc45
OpenEye OEToolkits 2.0.7	CN1C(=O)N(C(=O)[C@@]12CCOc3c2cc(cc3)Cl)c4cncc5c4cccc5
CACTVS 3.385	CN1C(=O)N(C(=O)[C]12CCOc3ccc(Cl)cc23)c4cncc5ccccc45
ACDLabs 12.01	Clc1ccc2OCCC3(C(=O)N(C(=O)N3C)c3cncc4ccccc43)c2c1
OpenEye OEToolkits 2.0.7	CN1C(=O)N(C(=O)C12CCOc3c2cc(cc3)Cl)c4cncc5c4cccc5

Name:

(1'M,4S)-6-chloro-1'-(isoquinolin-4-yl)-3'-methyl-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).