BioLiP

PDB

BioLiP

PDB CCD ID:

KFU

Number of entries in BioLiP:

Chemical formula:

C18 H13 Cl N2 O2

InChI:

InChI=1S/C18H13ClN2O2/c19-12-5-6-17-14(7-12)15(10-23-17)18(22)21-16-9-20-8-11-3-1-2-4-13(11)16/h1-9,15H,10H2,(H,21,22)/t15-/m1/s1

InChIKey:

VNWMUCGFGSYBMK-OAHLLOKOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)cncc2NC(=O)C3COc4c3cc(cc4)Cl
CACTVS 3.385	Clc1ccc2OC[C@@H](C(=O)Nc3cncc4ccccc34)c2c1
ACDLabs 12.01	Clc1cc2c(cc1)OCC2C(=O)Nc1cncc2ccccc21
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)cncc2NC(=O)[C@@H]3COc4c3cc(cc4)Cl
CACTVS 3.385	Clc1ccc2OC[CH](C(=O)Nc3cncc4ccccc34)c2c1

Name:

(3S)-5-chloro-N-(isoquinolin-4-yl)-2,3-dihydro-1-benzofuran-3-carboxamide

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).