BioLiP

PDB

BioLiP

PDB CCD ID:

FUI

Number of entries in BioLiP:

Chemical formula:

C20 H21 Cl N4 O2

InChI:

InChI=1S/C20H21ClN4O2/c1-13(2)18-17(23-20(27)22-15-11-9-14(21)10-12-15)19(26)25(24(18)3)16-7-5-4-6-8-16/h4-13H,1-3H3,(H2,22,23,27)

InChIKey:

PAEBEUZTAPIOIO-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Clc1ccc(cc1)NC(=O)NC=1C(=O)N(c2ccccc2)N(C)C=1C(C)C
OpenEye OEToolkits 2.0.7	CC(C)C1=C(C(=O)N(N1C)c2ccccc2)NC(=O)Nc3ccc(cc3)Cl
CACTVS 3.385	CC(C)C1=C(NC(=O)Nc2ccc(Cl)cc2)C(=O)N(N1C)c3ccccc3

Name:

N-(4-chlorophenyl)-N'-[1-methyl-3-oxo-2-phenyl-5-(propan-2-yl)-2,3-dihydro-1H-pyrazol-4-yl]urea

ChEMBL:

CHEMBL379761

ZINC:

ZINC000014976923

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).