BioLiP

PDB

BioLiP

PDB CCD ID:

0SU

Number of entries in BioLiP:

Chemical formula:

C17 H24 N4 O2

InChI:

InChI=1S/C17H24N4O2/c1-12-5-7-13(8-6-12)21-15(19-16(23)18-9-10-22)11-14(20-21)17(2,3)4/h5-8,11,22H,9-10H2,1-4H3,(H2,18,19,23)

InChIKey:

QTPQATQIABNKIE-UHFFFAOYSA-N

SMILES:

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

Name:

1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-(2-hydroxyethyl)urea

ZINC:

ZINC000095921134

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).