BioLiP

PDB

BioLiP

PDB CCD ID:

BUR

Number of entries in BioLiP:

Chemical formula:

C23 H22 F3 N3 O3

InChI:

InChI=1S/C23H22F3N3O3/c1-22(2,3)17-7-4-5-9-19(17)31-20-18(8-6-14-27-20)29-21(30)28-15-10-12-16(13-11-15)32-23(24,25)26/h4-14H,1-3H3,(H2,28,29,30)

InChIKey:

AHFLGPTXSIRAQK-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)(C)c1ccccc1Oc2ncccc2NC(=O)Nc3ccc(OC(F)(F)F)cc3
ACDLabs 12.01	FC(F)(F)Oc1ccc(cc1)NC(=O)Nc3cccnc3Oc2c(cccc2)C(C)(C)C
OpenEye OEToolkits 1.9.2	CC(C)(C)c1ccccc1Oc2c(cccn2)NC(=O)Nc3ccc(cc3)OC(F)(F)F

Name:

1-[2-(2-tert-butylphenoxy)pyridin-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea

ChEMBL:

CHEMBL2333770

ZINC:

ZINC000095588286

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).