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BioLiP

PDB CCD ID: AAD
Number of entries in BioLiP: 1
Chemical formula: C13 H21 N6 O4 S
InChI: InChI=1S/C13H21N6O4S/c1-24(3-2-22-15)4-7-9(20)10(21)13(23-7)19-6-18-8-11(14)16-5-17-12(8)19/h5-7,9-10,13,20-21H,2-4,15H2,1H3,(H2,14,16,17)/q+1/t7-,9+,10+,13+,24?/m0/s1
InChIKey: RMAOLICYOBWFLA-OCVRIJAPSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[S@@+](CCON)C[C@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
CACTVS 3.341C[S+](CCON)C[C@@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0C[S+](CCON)CC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
CACTVS 3.341C[S+](CCON)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
ACDLabs 10.04n2c1c(ncnc1n(c2)C3OC(C(O)C3O)C[S+](CCON)C)N
Name:(2-AMINOOXY-ETHYL)-[5-(6-AMINO-PURIN-9-YL)-3,4-DIHYDROXY-TETRAHYDRO-FURAN-2-YLMETHYL]-METHYL-SULFONIUM;
5'-[[2-(AMINOOXY)ETHYL]METHYLSULFONIO]-5'-DEOXY-ADENOSINE;
[2-(AMINO-OXY)ETHYL](5'-DEOXYADENOSIN-5'-YL)(METHYL)SULFONIUM
DrugBank: DB02523
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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