BioLiP

PDB

BioLiP

PDB CCD ID:

A1EH0

Number of entries in BioLiP:

Chemical formula:

C22 H19 Cl N2 O2

InChI:

InChI=1S/C22H19ClN2O2/c23-17-6-5-16-14-27-22(20(16)11-17)7-9-25(10-8-22)21(26)19-13-24-12-15-3-1-2-4-18(15)19/h1-6,11-13H,7-10,14H2

InChIKey:

RJTPGFSJXJKVJI-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)cncc2C(=O)N3CCC4(CC3)c5cc(ccc5CO4)Cl
CACTVS 3.385	Clc1ccc2COC3(CCN(CC3)C(=O)c4cncc5ccccc45)c2c1

Name:

(5-chloranylspiro[1~{H}-2-benzofuran-3,4'-piperidine]-1'-yl)-isoquinolin-4-yl-methanone

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).