BioLiP

PDB

BioLiP

PDB CCD ID:

N3X

Number of entries in BioLiP:

Chemical formula:

C12 H15 N3 O

InChI:

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

InChIKey:

BEDCFWJZXJLEPB-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCC(=O)NCc1ccc2cnn(C)c2c1
OpenEye OEToolkits 2.0.7	CCC(=O)NCc1ccc2cnn(c2c1)C

Name:

~{N}-[(1-methylindazol-6-yl)methyl]propanamide

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).