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BioLiP

PDB CCD ID: QJJ
Number of entries in BioLiP: 5
Chemical formula: C15 H17 F N4 O2 S
InChI: InChI=1S/C15H17FN4O2S/c16-9-1-2-11(18-4-9)13(21)19-12-3-10(12)15-7-22-5-8(15)6-23-14(17)20-15/h1-2,4,8,10,12H,3,5-7H2,(H2,17,20)(H,19,21)/t8-,10-,12-,15-/m0/s1
InChIKey: OWWIYTVWTQBRDL-FGAILIKWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ncc1F)C(=O)N[C@H]2C[C@@H]2[C@]34COC[C@H]3CSC(=N4)N
CACTVS 3.385NC1=N[C@]2(COC[C@H]2CS1)[C@H]3C[C@@H]3NC(=O)c4ccc(F)cn4
ACDLabs 12.01C(NC1CC1C32N=C(N)SCC2COC3)(=O)c4ccc(cn4)F
OpenEye OEToolkits 2.0.7c1cc(ncc1F)C(=O)NC2CC2C34COCC3CSC(=N4)N
CACTVS 3.385NC1=N[C]2(COC[CH]2CS1)[CH]3C[CH]3NC(=O)c4ccc(F)cn4
Name:N-{(1S,2S)-2-[(4aS,7aR)-2-amino-4a,5-dihydro-4H-furo[3,4-d][1,3]thiazin-7a(7H)-yl]cyclopropyl}-5-fluoropyridine-2-carboxamide
ChEMBL: CHEMBL4637568
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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