BioLiP

PDB

BioLiP

PDB CCD ID:

A1D6R

Number of entries in BioLiP:

Chemical formula:

C20 H13 F3 N4 O2 S

InChI:

InChI=1S/C20H13F3N4O2S/c1-11(28)26-19-27-18-15(3-2-4-16(18)30-19)29-17-9-14(24-10-25-17)12-5-7-13(8-6-12)20(21,22)23/h2-10H,1H3,(H,26,27,28)

InChIKey:

YUTIXVXZQIQWGY-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(=O)Nc1nc2c(cccc2s1)Oc3cc(ncn3)c4ccc(cc4)C(F)(F)F
CACTVS 3.385	CC(=O)Nc1sc2cccc(Oc3cc(ncn3)c4ccc(cc4)C(F)(F)F)c2n1

Name:

~{N}-[4-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]ethanamide;
AMG-517

ChEMBL:

CHEMBL229430

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).