BioLiP

PDB

BioLiP

PDB CCD ID:

37V

Number of entries in BioLiP:

Chemical formula:

C17 H13 F N2 O4 S

InChI:

InChI=1S/C17H13FN2O4S/c18-10-5-6-11(13(7-10)24-9-16(21)22)17(23)19-8-15-20-12-3-1-2-4-14(12)25-15/h1-7H,8-9H2,(H,19,23)(H,21,22)

InChIKey:

XHXQDRCYBSVXOU-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)COc1cc(F)ccc1C(=O)NCc2sc3ccccc3n2
OpenEye OEToolkits 1.7.6	c1ccc2c(c1)nc(s2)CNC(=O)c3ccc(cc3OCC(=O)O)F
ACDLabs 12.01	O=C(O)COc1cc(F)ccc1C(=O)NCc2nc3ccccc3s2

Name:

{2-[(1,3-benzothiazol-2-ylmethyl)carbamoyl]-5-fluorophenoxy}acetic acid

ZINC:

ZINC000263621216

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).