BioLiP

PDB

BioLiP

PDB CCD ID:

BMU

Number of entries in BioLiP:

Chemical formula:

C15 H19 Cl N4 O

InChI:

InChI=1S/C15H19ClN4O/c1-15(2,3)12-9-13(20(4)19-12)18-14(21)17-11-7-5-10(16)6-8-11/h5-9H,1-4H3,(H2,17,18,21)

InChIKey:

FWIJKWMXNHRSRO-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C(Nc1cc(nn1C)C(C)(C)C)Nc2ccc(Cl)cc2
OpenEye OEToolkits 1.5.0	CC(C)(C)c1cc(n(n1)C)NC(=O)Nc2ccc(cc2)Cl
CACTVS 3.341	Cn1nc(cc1NC(=O)Nc2ccc(Cl)cc2)C(C)(C)C

Name:

1-(5-TERT-BUTYL-2-METHYL-2H-PYRAZOL-3-YL)-3-(4-CHLORO-PHENYL)-UREA

ChEMBL:

CHEMBL87277

DrugBank:

DB02277

ZINC:

ZINC000000165878

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).