BioLiP

PDB

BioLiP

PDB CCD ID:

QML

Number of entries in BioLiP:

Chemical formula:

C21 H17 Cl N2 O3

InChI:

InChI=1S/C21H17ClN2O3/c1-2-20(25)24(18-11-23-10-13-5-3-4-6-15(13)18)21(26)17-12-27-19-8-7-14(22)9-16(17)19/h3-11,17H,2,12H2,1H3/t17-/m1/s1

InChIKey:

PKWRGHQHQAGUOY-QGZVFWFLSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	CCC(=O)N(c1cncc2ccccc21)C(=O)C1COc2ccc(Cl)cc21
CACTVS 3.385	CCC(=O)N(C(=O)[CH]1COc2ccc(Cl)cc12)c3cncc4ccccc34
OpenEye OEToolkits 2.0.7	CCC(=O)N(c1cncc2c1cccc2)C(=O)[C@@H]3COc4c3cc(cc4)Cl
CACTVS 3.385	CCC(=O)N(C(=O)[C@@H]1COc2ccc(Cl)cc12)c3cncc4ccccc34
OpenEye OEToolkits 2.0.7	CCC(=O)N(c1cncc2c1cccc2)C(=O)C3COc4c3cc(cc4)Cl

Name:

(3S)-5-chloro-N-(isoquinolin-4-yl)-N-propanoyl-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).