BioLiP

PDB

BioLiP

PDB CCD ID:

A1B82

Number of entries in BioLiP:

Chemical formula:

C16 H13 Cl N4 O

InChI:

InChI=1S/C16H13ClN4O/c17-14-6-13(12-3-4-19-15(12)21-14)16(22)20-11-2-1-9-7-18-8-10(9)5-11/h1-6,18H,7-8H2,(H,19,21)(H,20,22)

InChIKey:

RKXOVTZDXJDKEO-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Clc1cc(C(=O)Nc2ccc3CNCc3c2)c4cc[nH]c4n1
ACDLabs 14.52	Clc1cc(c2cc[NH]c2n1)C(=O)Nc1ccc2CNCc2c1
OpenEye OEToolkits 3.1.0.0	c1cc2c(cc1NC(=O)c3cc(nc4c3cc[nH]4)Cl)CNC2

Name:

6-chloro-N-(2,3-dihydro-1H-isoindol-5-yl)-1H-pyrrolo[2,3-b]pyridine-4-carboxamide

ChEMBL:

CHEMBL5604662

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).