BioLiP

PDB

BioLiP

PDB CCD ID:

A1JJQ

Number of entries in BioLiP:

Chemical formula:

C18 H16 F N3 O

InChI:

InChI=1S/C18H16FN3O/c1-3-16(23)20-18-15-6-4-5-12(2)17(15)22(21-18)11-13-7-9-14(19)10-8-13/h3-10H,1,11H2,2H3,(H,20,21,23)

InChIKey:

GYEFUDDVJWTYEA-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1cccc2c(NC(=O)C=C)nn(Cc3ccc(F)cc3)c12
OpenEye OEToolkits 2.0.7	Cc1cccc2c1n(nc2NC(=O)C=C)Cc3ccc(cc3)F

Name:

~{N}-[1-[(4-fluorophenyl)methyl]-7-methyl-indazol-3-yl]prop-2-enamide

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).