BioLiP

PDB

BioLiP

PDB CCD ID:

A1B9G

Number of entries in BioLiP:

Chemical formula:

C17 H15 Cl N4 O2

InChI:

InChI=1S/C17H15ClN4O2/c18-11-6-13(14-9-20-22-15(14)7-11)17(23)21-12-1-2-16-10(5-12)8-19-3-4-24-16/h1-2,5-7,9,19H,3-4,8H2,(H,20,22)(H,21,23)

InChIKey:

NDKXPXSHGRTVLE-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Clc1cc2[nH]ncc2c(c1)C(=O)Nc3ccc4OCCNCc4c3
OpenEye OEToolkits 3.1.0.0	c1cc2c(cc1NC(=O)c3cc(cc4c3cn[nH]4)Cl)CNCCO2
ACDLabs 14.52	Clc1cc(c2cn[NH]c2c1)C(=O)Nc1ccc2OCCNCc2c1

Name:

6-chloro-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)-1H-indazole-4-carboxamide

ChEMBL:

CHEMBL5598806

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).