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BioLiP

PDB CCD ID: B32
Number of entries in BioLiP: 1
Chemical formula: C22 H38 N6 O3 S
InChI: InChI=1S/C22H38N6O3S/c1-2-3-4-5-6-7-8-9-10-24-11-12-32-13-16-18(29)19(30)22(31-16)28-15-27-17-20(23)25-14-26-21(17)28/h14-16,18-19,22,24,29-30H,2-13H2,1H3,(H2,23,25,26)/t16-,18-,19-,22-/m1/s1
InChIKey: CJIJFWHOTNCRDA-WGQQHEPDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCCCCCCCNCCSCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
CACTVS 3.341CCCCCCCCCCNCCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0CCCCCCCCCCNCCSC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
CACTVS 3.341CCCCCCCCCCNCCSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
ACDLabs 10.04n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CSCCNCCCCCCCCCC)N
Name:5'-S-[2-(decylamino)ethyl]-5'-thioadenosine;
S-adenosyl-N-decyl-aminoethyl (SADAE)
DrugBank: DB07413
ZINC: ZINC000053683035
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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