BioLiP

PDB

BioLiP

PDB CCD ID:

XYK

Number of entries in BioLiP:

Chemical formula:

C17 H10 F3 N3 O3 S2

InChI:

InChI=1S/C17H10F3N3O3S2/c18-17(19,20)8-1-2-13-12(3-8)21-14(28-13)5-23-16(26)10-7-27-6-9(10)11(22-23)4-15(24)25/h1-3,6-7H,4-5H2,(H,24,25)

InChIKey:

ORQGHAJIWGGFJK-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)CC1=NN(Cc2sc3ccc(cc3n2)C(F)(F)F)C(=O)c4cscc14
ACDLabs 12.01	O=C(O)CC1=NN(Cc2nc3cc(ccc3s2)C(F)(F)F)C(=O)c2cscc21
OpenEye OEToolkits 2.0.7	c1cc2c(cc1C(F)(F)F)nc(s2)CN3C(=O)c4cscc4C(=N3)CC(=O)O

Name:

(4-oxo-3-{[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl}-3,4-dihydrothieno[3,4-d]pyridazin-1-yl)acetic acid

ChEMBL:

CHEMBL4650327

DrugBank:

DB16707

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).