BioLiP

PDB

BioLiP

PDB CCD ID:

BRQ

Number of entries in BioLiP:

Chemical formula:

C16 H12 Cl F N3 O S

InChI:

InChI=1S/C16H11ClFN3OS/c17-10-2-1-3-12(8-10)20-16-21-15(19)14(23-16)13(22)9-4-6-11(18)7-5-9/h1-8H,19H2,(H,20,21)/p+1

InChIKey:

WWGPTHOMFHDEEC-UHFFFAOYSA-O

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1cc(cc(c1)Cl)Nc2[nH+]c(c(s2)C(=O)c3ccc(cc3)F)N
CACTVS 3.341	Nc1[nH+]c(Nc2cccc(Cl)c2)sc1C(=O)c3ccc(F)cc3
ACDLabs 10.04	Fc1ccc(cc1)C(=O)c3sc(Nc2cc(Cl)ccc2)[nH+]c3N

Name:

{[4-AMINO-2-(3-CHLOROANILINO)-1,3-THIAZOL-5-YL](4-FLUOROPHENYL)METHANONE

DrugBank:

DB07489

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).