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BioLiP

PDB CCD ID: DSH
Number of entries in BioLiP: 8
Chemical formula: C13 H20 N6 O3 S
InChI: InChI=1S/C13H20N6O3S/c14-2-1-3-23-4-7-9(20)10(21)13(22-7)19-6-18-8-11(15)16-5-17-12(8)19/h5-7,9-10,13,20-21H,1-4,14H2,(H2,15,16,17)/t7-,9-,10-,13-/m1/s1
InChIKey: FUSRAALGPJJIRO-QYVSTXNMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CSCCCN)O)O)N
CACTVS 3.370NCCCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
CACTVS 3.370NCCCSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
ACDLabs 12.01n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CSCCCN)N
OpenEye OEToolkits 1.7.2c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCCCN)O)O)N
Name:5'-S-(3-aminopropyl)-5'-thioadenosine
ChEMBL: CHEMBL538693
ZINC: ZINC000005163039
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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