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BioLiP

PDB CCD ID: A5D
Number of entries in BioLiP: 2
Chemical formula: C17 H19 N5 O3 S2
InChI: InChI=1S/C17H19N5O3S2/c18-15-12-16(20-8-19-15)22(9-21-12)17-14(24)13(23)11(25-17)7-27-26-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,23-24H,6-7H2,(H2,18,19,20)/t11-,13-,14-,17-/m1/s1
InChIKey: DBQUNXDCOIKHGM-LSCFUAHRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1ccc(cc1)CSSC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O
OpenEye OEToolkits 1.7.0c1ccc(cc1)CSSCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O
CACTVS 3.352Nc1ncnc2n(cnc12)[CH]3O[CH](CSSCc4ccccc4)[CH](O)[CH]3O
CACTVS 3.352Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CSSCc4ccccc4)[C@@H](O)[C@H]3O
ACDLabs 11.02n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CSSCc4ccccc4)N
Name:(2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-[(benzyldisulfanyl)methyl]tetrahydrofuran-3,4-diol
ChEMBL: CHEMBL1230729
ZINC: ZINC000058638432
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)(download the PDF file).
  • 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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