BioLiP

PDB

BioLiP

PDB CCD ID:

N61

Number of entries in BioLiP:

Chemical formula:

C20 H23 N5 O2

InChI:

InChI=1S/C20H23N5O2/c1-20(2,3)17-13-18(25(4)24-17)23-19(26)22-14-5-7-15(8-6-14)27-16-9-11-21-12-10-16/h5-13H,1-4H3,(H2,22,23,26)

InChIKey:

MHSLDASSAFCCDO-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	Cn1nc(cc1NC(=O)Nc2ccc(Oc3ccncc3)cc2)C(C)(C)C
OpenEye OEToolkits 1.7.6	CC(C)(C)c1cc(n(n1)C)NC(=O)Nc2ccc(cc2)Oc3ccncc3
ACDLabs 12.01	O=C(Nc1cc(nn1C)C(C)(C)C)Nc3ccc(Oc2ccncc2)cc3

Name:

1-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)-3-[4-(pyridin-4-yloxy)phenyl]urea

ChEMBL:

CHEMBL472620

ZINC:

ZINC000040407443

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).