BioLiP

PDB

BioLiP

PDB CCD ID:

06Z

Number of entries in BioLiP:

Chemical formula:

C16 H12 F N3 O S

InChI:

InChI=1S/C16H12FN3OS/c17-11-7-4-8-12(9-11)19-16-20-15(18)14(22-16)13(21)10-5-2-1-3-6-10/h1-9H,18H2,(H,19,20)

InChIKey:

CGDCHWZCEONCMK-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	c1ccc(cc1)C(=O)c2c(nc(s2)Nc3cccc(c3)F)N
CACTVS 3.370	Nc1nc(Nc2cccc(F)c2)sc1C(=O)c3ccccc3
ACDLabs 12.01	Fc3cc(Nc1nc(c(s1)C(=O)c2ccccc2)N)ccc3

Name:

{4-amino-2-[(3-fluorophenyl)amino]-1,3-thiazol-5-yl}(phenyl)methanone

ChEMBL:

CHEMBL2377846

ZINC:

ZINC000001423554

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).