BioLiP

PDB

BioLiP

PDB CCD ID:

A1IZQ

Number of entries in BioLiP:

Chemical formula:

C9 H8 Cl N3 O2

InChI:

InChI=1S/C9H8ClN3O2/c10-4-8(15)12-6-3-7(14)13-9-5(6)1-2-11-9/h1-3H,4H2,(H3,11,12,13,14,15)

InChIKey:

XXEKOFCFHLZMHG-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1c[nH]c2c1C(=CC(=O)N2)NC(=O)CCl
CACTVS 3.385	ClCC(=O)NC1=CC(=O)Nc2[nH]ccc12

Name:

2-chloranyl-~{N}-(6-oxidanylidene-1,7-dihydropyrrolo[2,3-b]pyridin-4-yl)ethanamide

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).