BioLiP

PDB

BioLiP

PDB CCD ID:

NXI

Number of entries in BioLiP:

Chemical formula:

C11 H13 N3 O

InChI:

InChI=1S/C11H13N3O/c1-2-11(15)12-6-8-3-4-10-9(5-8)7-13-14-10/h3-5,7H,2,6H2,1H3,(H,12,15)(H,13,14)

InChIKey:

QYEZEWINHDDRMN-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCC(=O)NCc1ccc2[nH]ncc2c1
OpenEye OEToolkits 3.1.0.0	CCC(=O)NCc1ccc2c(c1)cn[nH]2

Name:

~{N}-(1~{H}-indazol-5-ylmethyl)propanamide;
N-(1H-indazol-5-ylmethyl)prop-2-enamide (precursor)

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).