BioLiP

PDB

BioLiP

PDB CCD ID:

FU6

Number of entries in BioLiP:

Chemical formula:

C20 H16 N4 O2

InChI:

InChI=1S/C20H16N4O2/c1-3-9-21-20(26)14-10-13(11-15(12-14)22-18(25)4-2)19-16-7-5-6-8-17(16)23-24-19/h1,4-8,10-12H,2,9H2,(H,21,26)(H,22,25)(H,23,24)

InChIKey:

QLVGPPRZJNJOLD-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C=CC(=O)Nc1cc(cc(c1)c2n[nH]c3ccccc23)C(=O)NCC#C
OpenEye OEToolkits 2.0.7	C=CC(=O)Nc1cc(cc(c1)C(=O)NCC#C)c2c3ccccc3[nH]n2

Name:

3-(1H-indazol-3-yl)-5-(prop-2-enoylamino)-N-prop-2-ynyl-benzamide

ChEMBL:

CHEMBL4764965

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).