BioLiP

PDB

BioLiP

PDB CCD ID:

4R5

Number of entries in BioLiP:

Chemical formula:

C17 H13 F2 N3 O2 S

InChI:

InChI=1S/C17H13F2N3O2S/c1-24-12-4-2-3-10(5-12)11-6-13(18)16(14(19)7-11)22-17(23)21-15-8-20-9-25-15/h2-9H,1H3,(H2,21,22,23)

InChIKey:

FLPJNPHNEKGCBD-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c1(cncs1)NC(=O)Nc2c(cc(cc2F)c3cccc(c3)OC)F
CACTVS 3.385	COc1cccc(c1)c2cc(F)c(NC(=O)Nc3scnc3)c(F)c2
OpenEye OEToolkits 1.9.2	COc1cccc(c1)c2cc(c(c(c2)F)NC(=O)Nc3cncs3)F

Name:

1-(3,5-difluoro-3'-methoxybiphenyl-4-yl)-3-(1,3-thiazol-5-yl)urea

ZINC:

ZINC000584904885

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).