BioLiP

PDB

BioLiP

PDB CCD ID:

IE1

Number of entries in BioLiP:

Chemical formula:

C20 H25 N7 O2

InChI:

InChI=1S/C20H25N7O2/c1-25-16(23-18(24-25)14-7-4-3-5-8-14)9-10-21-19(28)17-15(13-22-26(17)2)20(29)27-11-6-12-27/h3-5,7-8,22H,6,9-13H2,1-2H3,(H,21,28)

InChIKey:

DPRAQJYDPXPRLN-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN1NCC(=C1C(=O)NCCc2nc(nn2C)c3ccccc3)C(=O)N4CCC4
OpenEye OEToolkits 2.0.7	Cn1c(nc(n1)c2ccccc2)CCNC(=O)C3=C(CNN3C)C(=O)N4CCC4
ACDLabs 12.01	O=C(NCCc1nc(nn1C)c1ccccc1)C1=C(CNN1C)C(=O)N1CCC1

Name:

4-(azetidine-1-carbonyl)-2-methyl-N-[2-(1-methyl-3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]-2,5-dihydro-1H-pyrazole-3-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).