BioLiP

PDB

BioLiP

PDB CCD ID:

JGI

Number of entries in BioLiP:

Chemical formula:

C22 H21 N5 O3

InChI:

InChI=1S/C22H21N5O3/c1-26-19(18(14-23-26)22(30)27-11-6-12-27)21(29)25-17-10-5-7-15(13-17)20(28)24-16-8-3-2-4-9-16/h2-5,7-10,13-14H,6,11-12H2,1H3,(H,24,28)(H,25,29)

InChIKey:

ORIOARJXMHWHKG-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cn1ncc(C(=O)N2CCC2)c1C(=O)Nc3cccc(c3)C(=O)Nc4ccccc4
ACDLabs 12.01	O=C(c1cnn(C)c1C(=O)Nc1cc(ccc1)C(=O)Nc1ccccc1)N1CCC1
OpenEye OEToolkits 2.0.7	Cn1c(c(cn1)C(=O)N2CCC2)C(=O)Nc3cccc(c3)C(=O)Nc4ccccc4

Name:

4-(azetidine-1-carbonyl)-1-methyl-N-[3-(phenylcarbamoyl)phenyl]-1H-pyrazole-5-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).