BioLiP

PDB

BioLiP

PDB CCD ID:

NB3

Number of entries in BioLiP:

Chemical formula:

C12 H15 N3 O

InChI:

InChI=1S/C12H15N3O/c1-3-12(16)13-8-10-9-6-4-5-7-11(9)15(2)14-10/h4-7H,3,8H2,1-2H3,(H,13,16)

InChIKey:

DEHXEHSVIKWPOQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	CCC(=O)NCc1c2ccccc2n(n1)C
CACTVS 3.385	CCC(=O)NCc1nn(C)c2ccccc12

Name:

~{N}-[(1-methylindazol-3-yl)methyl]propanamide;
N-[(1-methylindazol-3-yl)methyl]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).