BioLiP

PDB

BioLiP

PDB CCD ID:

QWU

Number of entries in BioLiP:

Chemical formula:

C19 H16 Cl N3 O

InChI:

InChI=1S/C19H16ClN3O/c1-19(11-22-16-7-6-13(20)8-15(16)19)18(24)23-17-10-21-9-12-4-2-3-5-14(12)17/h2-10,22H,11H2,1H3,(H,23,24)/t19-/m1/s1

InChIKey:

GTVALCQWCWDFRA-LJQANCHMSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC1(CNc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4
CACTVS 3.385	C[C@]1(CNc2ccc(Cl)cc12)C(=O)Nc3cncc4ccccc34
OpenEye OEToolkits 2.0.7	C[C@]1(CNc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4
ACDLabs 12.01	Clc1cc2c(cc1)NCC2(C)C(=O)Nc1cncc2ccccc21
CACTVS 3.385	C[C]1(CNc2ccc(Cl)cc12)C(=O)Nc3cncc4ccccc34

Name:

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