BioLiP

PDB

BioLiP

PDB CCD ID:

A1H9M

Number of entries in BioLiP:

Chemical formula:

C16 H15 N3 O

InChI:

InChI=1S/C16H15N3O/c1-2-16(20)18-14-6-3-11(4-7-14)12-5-8-15-13(9-12)10-17-19-15/h3-10H,2H2,1H3,(H,17,19)(H,18,20)

InChIKey:

RLWMPXUGNDBLGJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCC(=O)Nc1ccc(cc1)c2ccc3[nH]ncc3c2
OpenEye OEToolkits 2.0.7	CCC(=O)Nc1ccc(cc1)c2ccc3c(c2)cn[nH]3

Name:

N-[4-(1H-indazol-5-yl)phenyl]propanamide;
N-[4-(1H-indazol-5-yl)phenyl]prop-2-enamide (covalently bound)

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).