BioLiP

PDB

BioLiP

PDB CCD ID:

95U

Number of entries in BioLiP:

Chemical formula:

C17 H15 N3 O

InChI:

InChI=1S/C17H15N3O/c1-3-16(21)18-13-6-4-5-12(10-13)17-14-8-7-11(2)9-15(14)19-20-17/h3-10H,1H2,2H3,(H,18,21)(H,19,20)

InChIKey:

YCMAZDUWLKXRRU-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1ccc2c([nH]nc2c3cccc(NC(=O)C=C)c3)c1
OpenEye OEToolkits 2.0.6	Cc1ccc2c(c1)[nH]nc2c3cccc(c3)NC(=O)C=C
ACDLabs 12.01	O=C(\C=C)Nc3cc(c1c2c(nn1)cc(cc2)C)ccc3

Name:

N-[3-(6-methyl-1H-indazol-3-yl)phenyl]prop-2-enamide

ChEMBL:

CHEMBL4749823

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).