BioLiP

PDB

BioLiP

PDB CCD ID:

1IW

Number of entries in BioLiP:

Chemical formula:

C23 H19 Cl2 N5 O3

InChI:

InChI=1S/C23H19Cl2N5O3/c24-18-3-2-15(29-22(32)14-1-4-20(19(25)10-14)26-7-8-31)11-17(18)23(33)30-16-9-13-5-6-27-21(13)28-12-16/h1-6,9-12,26,31H,7-8H2,(H,27,28)(H,29,32)(H,30,33)

InChIKey:

CFIGHGMQRALVCP-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OCCNc1ccc(cc1Cl)C(=O)Nc2ccc(Cl)c(c2)C(=O)Nc3cnc4[nH]ccc4c3
ACDLabs 12.01	OCCNc1ccc(cc1Cl)C(=O)Nc1cc(c(Cl)cc1)C(=O)Nc1cc2cc[NH]c2nc1
OpenEye OEToolkits 2.0.7	c1cc(c(cc1C(=O)Nc2ccc(c(c2)C(=O)Nc3cc4cc[nH]c4nc3)Cl)Cl)NCCO

Name:

2-chloro-5-{3-chloro-4-[(2-hydroxyethyl)amino]benzamido}-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide

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).