BioLiP

PDB

BioLiP

PDB CCD ID:

4B2

Number of entries in BioLiP:

Chemical formula:

C15 H14 F2 N4 S

InChI:

InChI=1S/C15H14F2N4S/c1-15(2-3-22-14(18)21-15)11-4-10(12(16)5-13(11)17)9-6-19-8-20-7-9/h4-8H,2-3H2,1H3,(H2,18,21)/t15-/m0/s1

InChIKey:

MJQMRGWYPNIERM-HNNXBMFYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Fc2c(c1cncnc1)cc(c(F)c2)C3(N=C(SCC3)N)C
OpenEye OEToolkits 1.9.2	C[C@]1(CCSC(=N1)N)c2cc(c(cc2F)F)c3cncnc3
CACTVS 3.385	C[C@]1(CCSC(=N1)N)c2cc(c(F)cc2F)c3cncnc3
OpenEye OEToolkits 1.9.2	CC1(CCSC(=N1)N)c2cc(c(cc2F)F)c3cncnc3
CACTVS 3.385	C[C]1(CCSC(=N1)N)c2cc(c(F)cc2F)c3cncnc3

Name:

(4S)-4-[2,4-difluoro-5-(pyrimidin-5-yl)phenyl]-4-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine;
LY2811376;
BACE inhibitor

ChEMBL:

CHEMBL2333941

DrugBank:

DB13065

ZINC:

ZINC000052509444

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).