BioLiP

PDB

BioLiP

PDB CCD ID:

A1B44

Number of entries in BioLiP:

Chemical formula:

C14 H16 N4 O2

InChI:

InChI=1S/C14H16N4O2/c1-17-12-5-3-2-4-10(12)11(16-17)6-13(19)18-7-9(8-18)14(15)20/h2-5,9H,6-8H2,1H3,(H2,15,20)

InChIKey:

IHURMLZWIOZVMJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	Cn1c2ccccc2c(n1)CC(=O)N3CC(C3)C(=O)N
CACTVS 3.385	Cn1nc(CC(=O)N2CC(C2)C(N)=O)c3ccccc13
ACDLabs 14.52	NC(=O)C1CN(C1)C(=O)Cc1nn(C)c2ccccc21

Name:

1-[(1-methyl-1H-indazol-3-yl)acetyl]azetidine-3-carboxamide

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).