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BioLiP

PDB CCD ID: ZR7
Number of entries in BioLiP: 2
Chemical formula: C22 H20 F2 N8 O2 S
InChI: InChI=1S/C22H20F2N8O2S/c1-34-18-8-26-17(7-27-18)19(33)30-14-2-3-16(24)15(4-14)22-11-32(21-28-5-13(23)6-29-21)9-12(22)10-35-20(25)31-22/h2-8,12H,9-11H2,1H3,(H2,25,31)(H,30,33)/t12-,22-/m0/s1
InChIKey: VQSRKMNBWMHJKY-YTEVENLXSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1cnc(cn1)C(=O)Nc2ccc(c(c2)C34CN(CC3CSC(=N4)N)c5ncc(cn5)F)F
CACTVS 3.385COc1cnc(cn1)C(=O)Nc2ccc(F)c(c2)[C]34CN(C[CH]3CSC(=N4)N)c5ncc(F)cn5
ACDLabs 12.01COc1ncc(nc1)C(=O)Nc1cc(c(F)cc1)C12N=C(N)SCC2CN(C1)c1ncc(F)cn1
OpenEye OEToolkits 2.0.7COc1cnc(cn1)C(=O)Nc2ccc(c(c2)[C@]34CN(C[C@H]3CSC(=N4)N)c5ncc(cn5)F)F
CACTVS 3.385COc1cnc(cn1)C(=O)Nc2ccc(F)c(c2)[C@]34CN(C[C@H]3CSC(=N4)N)c5ncc(F)cn5
Name:N-{3-[(4aR,7aS)-2-amino-6-(5-fluoropyrimidin-2-yl)-4a,5,6,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a(4H)-yl]-4-fluorophenyl}-5-methoxypyrazine-2-carboxamide
ChEMBL: CHEMBL4452566
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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