BioLiP

PDB

BioLiP

PDB CCD ID:

ID5

Number of entries in BioLiP:

Chemical formula:

C17 H10 F4 N2 O4 S

InChI:

InChI=1S/C17H10F4N2O4S/c18-7-1-2-8(11(3-7)27-6-13(24)25)17(26)22-5-12-23-15-14(21)9(19)4-10(20)16(15)28-12/h1-4H,5-6H2,(H,22,26)(H,24,25)

InChIKey:

ZCAGEXZTORJQDZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	OC(=O)COc1cc(F)ccc1C(=O)NCc2sc3c(F)cc(F)c(F)c3n2
OpenEye OEToolkits 1.5.0	c1cc(c(cc1F)OCC(=O)O)C(=O)NCc2nc3c(c(cc(c3s2)F)F)F
ACDLabs 10.04	Fc1ccc(c(OCC(=O)O)c1)C(=O)NCc2nc3c(F)c(F)cc(F)c3s2

Name:

[5-FLUORO-2-({[(4,5,7-TRIFLUORO-1,3-BENZOTHIAZOL-2-YL)METHYL]AMINO}CARBONYL)PHENOXY]ACETIC ACID;
IDD552

ChEMBL:

CHEMBL399598

DrugBank:

DB02834

ZINC:

ZINC000012080872

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).