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BioLiP

PDB CCD ID: 3VO
Number of entries in BioLiP: 1
Chemical formula: C13 H14 F2 N2 O S
InChI: InChI=1S/C13H14F2N2OS/c14-9-1-2-10(11(15)5-9)13-7-18-4-3-8(13)6-19-12(16)17-13/h1-2,5,8H,3-4,6-7H2,(H2,16,17)/t8-,13-/m0/s1
InChIKey: CUNQNADGWRXYCV-SDBXPKJASA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NC1=N[C]2(COCC[CH]2CS1)c3ccc(F)cc3F
ACDLabs 12.01Fc1ccc(c(F)c1)C32N=C(SCC3CCOC2)N
CACTVS 3.385NC1=N[C@]2(COCC[C@H]2CS1)c3ccc(F)cc3F
OpenEye OEToolkits 1.9.2c1cc(c(cc1F)F)C23COCCC2CSC(=N3)N
OpenEye OEToolkits 1.9.2c1cc(c(cc1F)F)[C@]23COCC[C@H]2CSC(=N3)N
Name:(4aR,8aS)-8a-(2,4-difluorophenyl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine
ChEMBL: CHEMBL3414706
ZINC: ZINC000169711625
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).
  • 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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