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BioLiP

PDB CCD ID: A6D
Number of entries in BioLiP: 2
Chemical formula: C17 H18 N6 O5 S2
InChI: InChI=1S/C17H18N6O5S2/c18-15-12-16(20-7-19-15)22(8-21-12)17-14(25)13(24)11(28-17)6-30-29-5-9-2-1-3-10(4-9)23(26)27/h1-4,7-8,11,13-14,17,24-25H,5-6H2,(H2,18,19,20)/t11-,13-,14-,17-/m1/s1
InChIKey: UWYQTICCMFSWOE-LSCFUAHRSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352Nc1ncnc2n(cnc12)[CH]3O[CH](CSSCc4cccc(c4)[N+]([O-])=O)[CH](O)[CH]3O
OpenEye OEToolkits 1.7.0c1cc(cc(c1)[N+](=O)[O-])CSSCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O
CACTVS 3.352Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CSSCc4cccc(c4)[N+]([O-])=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.0c1cc(cc(c1)[N+](=O)[O-])CSSC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O
ACDLabs 11.02[O-][N+](=O)c1cccc(c1)CSSCC4OC(n3cnc2c(ncnc23)N)C(O)C4O
Name:(2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-{[(3-nitrobenzyl)disulfanyl]methyl}tetrahydrofuran-3,4-diol
ChEMBL: CHEMBL1230737
ZINC: ZINC000058638789
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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