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BioLiP

PDB CCD ID: SI6
Number of entries in BioLiP: 4
Chemical formula: C16 H16 F2 N4 O S
InChI: InChI=1S/C16H16F2N4OS/c17-11-1-2-12(13(18)4-11)16-8-23-14(9-5-20-21-6-9)3-10(16)7-24-15(19)22-16/h1-2,4-6,10,14H,3,7-8H2,(H2,19,22)(H,20,21)/t10-,14+,16-/m0/s1
InChIKey: KLYAOLDBWRAAEM-JJMVLAAESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cc(c(cc1F)F)[C@]23CO[C@H](C[C@H]2CSC(=N3)N)c4c[nH]nc4
ACDLabs 12.01Fc1ccc(c(F)c1)C42N=C(SCC4CC(OC2)c3cnnc3)N
CACTVS 3.385NC1=N[C]2(CO[CH](C[CH]2CS1)c3c[nH]nc3)c4ccc(F)cc4F
OpenEye OEToolkits 1.9.2c1cc(c(cc1F)F)C23COC(CC2CSC(=N3)N)c4c[nH]nc4
CACTVS 3.385NC1=N[C@]2(CO[C@H](C[C@H]2CS1)c3c[nH]nc3)c4ccc(F)cc4F
Name:(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(1H-pyrazol-4-yl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine
ChEMBL: CHEMBL3422239
ZINC: ZINC000230498999
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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