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BioLiP

PDB CCD ID: 0SP
Number of entries in BioLiP: 0
Chemical formula: C16 H26 N5 O6 P S2
InChI: InChI=1/C16H26N5O6PS2/c1-2-5-29-30-6-3-4-17-15-14-16(19-9-18-15)21(10-20-14)13-7-11(22)12(27-13)8-26-28(23,24)25/h9-13,22H,2-8H2,1H3,(H,17,18,19)(H2,23,24,25)/t11-,12+,13+/m0/s1/f/h17,23-24H
InChIKey: NGHHQXIMUJEXSI-ZHKZWPBFDM
SMILES:
SoftwareSMILES
ACDLabs 10.04O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)NCCCSSCCC)CC3O
CACTVS 3.341CCCSSCCCNc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3
OpenEye OEToolkits 1.5.0CCCSSCCCNc1c2c(ncn1)n(cn2)C3CC(C(O3)COP(=O)(O)O)O
OpenEye OEToolkits 1.5.0CCCSSCCCNc1c2c(ncn1)n(cn2)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O
CACTVS 3.341CCCSSCCCNc1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3
Name:2'-deoxy-N-[3-(propyldisulfanyl)propyl]adenosine 5'-(dihydrogen phosphate)
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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