BioLiP

PDB

BioLiP

PDB CCD ID:

QSF

Number of entries in BioLiP:

Chemical formula:

C19 H14 Cl N3 O2

InChI:

InChI=1S/C19H14ClN3O2/c1-19(14-8-12(20)6-7-15(14)22-17(19)24)18(25)23-16-10-21-9-11-4-2-3-5-13(11)16/h2-10H,1H3,(H,22,24)(H,23,25)/t19-/m0/s1

InChIKey:

FZPBWXZGXXKTLK-IBGZPJMESA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[C@]1(C(=O)Nc2ccc(Cl)cc12)C(=O)Nc3cncc4ccccc34
ACDLabs 12.01	Clc1cc2c(cc1)NC(=O)C2(C)C(=O)Nc1cncc2ccccc21
OpenEye OEToolkits 2.0.7	CC1(c2cc(ccc2NC1=O)Cl)C(=O)Nc3cncc4c3cccc4
OpenEye OEToolkits 2.0.7	C[C@@]1(c2cc(ccc2NC1=O)Cl)C(=O)Nc3cncc4c3cccc4
CACTVS 3.385	C[C]1(C(=O)Nc2ccc(Cl)cc12)C(=O)Nc3cncc4ccccc34

Name:

(3S)-5-chloro-N-(isoquinolin-4-yl)-3-methyl-2-oxo-2,3-dihydro-1H-indole-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).