BioLiP

PDB

BioLiP

PDB CCD ID:

EDD

Number of entries in BioLiP:

Chemical formula:

C22 H23 Cl2 N5 O2

InChI:

InChI=1S/C22H23Cl2N5O2/c1-22(2,3)17-12-19(27-21(31)26-16-9-5-8-15(23)20(16)24)29(28-17)14-7-4-6-13(10-14)11-18(25)30/h4-10,12,28H,11H2,1-3H3,(H2,25,30)(H,26,31)/b27-19+

InChIKey:

LLLDJNNXZHGRQO-ZXVVBBHZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	CC(C)(C)C1=CC(=NC(=O)Nc2cccc(c2Cl)Cl)N(N1)c3cccc(c3)CC(=O)N
ACDLabs 12.01	Clc1cccc(c1Cl)NC(=O)/N=C3\C=C(NN3c2cccc(c2)CC(=O)N)C(C)(C)C
CACTVS 3.370	CC(C)(C)C1=CC(=NC(=O)Nc2cccc(Cl)c2Cl)N(N1)c3cccc(CC(N)=O)c3

Name:

2-[3-(3-tert-butyl-5-{[(2,3-dichlorophenyl)carbamoyl]imino}-2,5-dihydro-1H-pyrazol-1-yl)phenyl]acetamide

ZINC:

ZINC000103540250

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).