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BioLiP

PDB CCD ID: A4D
Number of entries in BioLiP: 2
Chemical formula: C10 H13 N5 O3 S
InChI: InChI=1S/C10H13N5O3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(1-19)18-10/h2-4,6-7,10,16-17,19H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
InChIKey: HLJHWWUZHBUUAC-KQYNXXCUSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CS)[C@@H](O)[C@H]3O
CACTVS 3.352Nc1ncnc2n(cnc12)[CH]3O[CH](CS)[CH](O)[CH]3O
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CS)O)O)N
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CS)O)O)N
ACDLabs 11.02n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CS)N
Name:5'-thioadenosine
ChEMBL: CHEMBL1230723
ZINC: ZINC000005139067
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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