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BioLiP

PDB CCD ID: ZRD
Number of entries in BioLiP: 2
Chemical formula: C13 H13 F N6 S2
InChI: InChI=1S/C13H13FN6S2/c14-9-3-16-12(17-4-9)20-5-8-6-21-11(15)19-13(8,7-20)10-1-2-18-22-10/h1-4,8H,5-7H2,(H2,15,19)/t8-,13-/m0/s1
InChIKey: JTNSTOMSFFQQFP-SDBXPKJASA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NC1=N[C@]2(CN(C[C@H]2CS1)c3ncc(F)cn3)c4sncc4
OpenEye OEToolkits 2.0.7c1cnsc1[C@]23CN(C[C@H]2CSC(=N3)N)c4ncc(cn4)F
CACTVS 3.385NC1=N[C]2(CN(C[CH]2CS1)c3ncc(F)cn3)c4sncc4
OpenEye OEToolkits 2.0.7c1cnsc1C23CN(CC2CSC(=N3)N)c4ncc(cn4)F
ACDLabs 12.01Fc1cnc(nc1)N1CC2(N=C(N)SCC2C1)c1ccns1
Name:(4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-(1,2-thiazol-5-yl)-4,4a,5,6,7,7a-hexahydropyrrolo[3,4-d][1,3]thiazin-2-amine
ChEMBL: CHEMBL3704998
ZINC: ZINC000169703444
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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