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BioLiP

PDB CCD ID: 3Y0
Number of entries in BioLiP: 1
Chemical formula: C28 H49 N5 O13 P2 S
InChI: InChI=1S/C28H49N5O13P2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-41-24-22(35)19(45-28(24)49)15-43-48(39,40)46-47(37,38)42-14-18-21(34)23(36)27(44-18)33-17-32-20-25(29)30-16-31-26(20)33/h16-19,21-24,27-28,34-36,49H,2-15H2,1H3,(H,37,38)(H,39,40)(H2,29,30,31)/t18-,19-,21-,22-,23-,24-,27-,28-/m1/s1
InChIKey: VSVPTUFDWKYDGH-VBLNILRESA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=P(OCC3OC(n1c2ncnc(N)c2nc1)C(O)C3O)(O)OP(=O)(O)OCC4OC(S)C(OCCCCCCCCCCCCC)C4O
CACTVS 3.385CCCCCCCCCCCCCO[CH]1[CH](S)O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34)[CH]1O
OpenEye OEToolkits 1.9.2CCCCCCCCCCCCCO[C@@H]1[C@@H]([C@H](O[C@@H]1S)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)O
CACTVS 3.385CCCCCCCCCCCCCO[C@H]1[C@@H](S)O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)[C@H]1O
OpenEye OEToolkits 1.9.2CCCCCCCCCCCCCOC1C(C(OC1S)COP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)O
Name:[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,3R,4R,5R)-3-oxidanyl-5-sulfanyl-4-tridecoxy-oxolan-2-yl]methyl hydrogen phosphate
ZINC: ZINC000263621142
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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