BioLiP

PDB

BioLiP

PDB CCD ID:

SI5

Number of entries in BioLiP:

Chemical formula:

C17 H18 F2 N4 O S

InChI:

InChI=1S/C17H18F2N4OS/c1-23-7-10(6-21-23)15-4-11-8-25-16(20)22-17(11,9-24-15)13-3-2-12(18)5-14(13)19/h2-3,5-7,11,15H,4,8-9H2,1H3,(H2,20,22)/t11-,15+,17-/m0/s1

InChIKey:

JYDYMWJEZLKIBS-CXMBCZLWSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	Cn1cc(cn1)[C@H]2C[C@H]3CSC(=N[C@]3(CO2)c4ccc(cc4F)F)N
CACTVS 3.385	Cn1cc(cn1)[CH]2C[CH]3CSC(=N[C]3(CO2)c4ccc(F)cc4F)N
OpenEye OEToolkits 1.9.2	Cn1cc(cn1)C2CC3CSC(=NC3(CO2)c4ccc(cc4F)F)N
ACDLabs 12.01	Fc1ccc(c(F)c1)C42N=C(SCC4CC(OC2)c3cn(nc3)C)N
CACTVS 3.385	Cn1cc(cn1)[C@H]2C[C@H]3CSC(=N[C@]3(CO2)c4ccc(F)cc4F)N

Name:

(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(1-methyl-1H-pyrazol-4-yl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine

ChEMBL:

CHEMBL3422238

ZINC:

ZINC000146161986

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).