BioLiP

PDB

BioLiP

PDB CCD ID:

0SQ

Number of entries in BioLiP:

Chemical formula:

C15 H20 N4 O

InChI:

InChI=1S/C15H20N4O/c1-10-5-7-11(8-6-10)19-13(17-14(16)20)9-12(18-19)15(2,3)4/h5-9H,1-4H3,(H3,16,17,20)

InChIKey:

PXDGOKVFTJDAPC-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(N)Nc2cc(nn2c1ccc(cc1)C)C(C)(C)C
OpenEye OEToolkits 1.7.6	Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)N
CACTVS 3.370	Cc1ccc(cc1)n2nc(cc2NC(N)=O)C(C)(C)C

Name:

1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]urea

ChEMBL:

CHEMBL5279965

ZINC:

ZINC000095921128

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).