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BioLiP

PDB CCD ID: ZQS
Number of entries in BioLiP: 2
Chemical formula: C14 H15 N5 S2
InChI: InChI=1S/C14H15N5S2/c15-12-18-14(11-3-1-6-20-11)9-19(7-10(14)8-21-12)13-16-4-2-5-17-13/h1-6,10H,7-9H2,(H2,15,18)/t10-,14-/m0/s1
InChIKey: GFWNXZDRVLVYFN-HZMBPMFUSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01NC1=NC2(CN(CC2CS1)c1ncccn1)c1cccs1
OpenEye OEToolkits 2.0.7c1cc(sc1)C23CN(CC2CSC(=N3)N)c4ncccn4
CACTVS 3.385NC1=N[C@]2(CN(C[C@H]2CS1)c3ncccn3)c4sccc4
CACTVS 3.385NC1=N[C]2(CN(C[CH]2CS1)c3ncccn3)c4sccc4
OpenEye OEToolkits 2.0.7c1cc(sc1)[C@]23CN(C[C@H]2CSC(=N3)N)c4ncccn4
Name:(4aR,7aR)-6-(pyrimidin-2-yl)-7a-(thiophen-2-yl)-4,4a,5,6,7,7a-hexahydropyrrolo[3,4-d][1,3]thiazin-2-amine
ChEMBL: CHEMBL5095827
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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