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BioLiP

PDB CCD ID: 3YS
Number of entries in BioLiP: 2
Chemical formula: C18 H16 F2 N4 O2 S
InChI: InChI=1S/C18H16F2N4O2S/c19-11-1-4-15(22-6-11)16(25)23-12-2-3-14(20)13(5-12)18-9-26-7-10(18)8-27-17(21)24-18/h1-6,10H,7-9H2,(H2,21,24)(H,23,25)/t10-,18-/m0/s1
InChIKey: NIDRNVHMMDAAIK-YPMLDQLKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NC1=N[C]2(COC[CH]2CS1)c3cc(NC(=O)c4ccc(F)cn4)ccc3F
CACTVS 3.385NC1=N[C@]2(COC[C@H]2CS1)c3cc(NC(=O)c4ccc(F)cn4)ccc3F
ACDLabs 12.01Fc1ccc(nc1)C(=O)Nc2cc(c(F)cc2)C43N=C(SCC3COC4)N
OpenEye OEToolkits 1.9.2c1cc(c(cc1NC(=O)c2ccc(cn2)F)[C@]34COC[C@H]3CSC(=N4)N)F
OpenEye OEToolkits 1.9.2c1cc(c(cc1NC(=O)c2ccc(cn2)F)C34COCC3CSC(=N4)N)F
Name:N-{3-[(4aS,7aS)-2-amino-4a,5-dihydro-4H-furo[3,4-d][1,3]thiazin-7a(7H)-yl]-4-fluorophenyl}-5-fluoropyridine-2-carboxamide
ChEMBL: CHEMBL2396989
DrugBank: DB12547
ZINC: ZINC000070466423
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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