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BioLiP

PDB CCD ID: SI5
Number of entries in BioLiP: 5
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:
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cn1cc(cn1)[C@H]2C[C@H]3CSC(=N[C@]3(CO2)c4ccc(cc4F)F)N
CACTVS 3.385Cn1cc(cn1)[CH]2C[CH]3CSC(=N[C]3(CO2)c4ccc(F)cc4F)N
OpenEye OEToolkits 1.9.2Cn1cc(cn1)C2CC3CSC(=NC3(CO2)c4ccc(cc4F)F)N
ACDLabs 12.01Fc1ccc(c(F)c1)C42N=C(SCC4CC(OC2)c3cn(nc3)C)N
CACTVS 3.385Cn1cc(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, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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