BioLiP

PDB

BioLiP

PDB CCD ID:

L09

Number of entries in BioLiP:

Chemical formula:

C20 H22 Cl N5 O2

InChI:

InChI=1S/C20H22ClN5O2/c1-20(2,3)17-10-18(26-25-17)24-19(27)23-14-6-7-16(21)13(9-14)12-28-15-5-4-8-22-11-15/h4-11H,12H2,1-3H3,(H3,23,24,25,26,27)

InChIKey:

NTMADESEDXKNFZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C(Nc1cc(nn1)C(C)(C)C)Nc2cc(c(Cl)cc2)COc3cccnc3
CACTVS 3.341	CC(C)(C)c1cc([nH]n1)NC(=O)Nc2ccc(Cl)c(COc3cccnc3)c2
OpenEye OEToolkits 1.5.0	CC(C)(C)c1cc([nH]n1)NC(=O)Nc2ccc(c(c2)COc3cccnc3)Cl

Name:

N-(3-TERT-BUTYL-1H-PYRAZOL-5-YL)-N'-{4-CHLORO-3-[(PYRIDIN-3-YLOXY)METHYL]PHENYL}UREA

ChEMBL:

CHEMBL191598

DrugBank:

DB08064

ZINC:

ZINC000016051617

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).