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BioLiP

PDB CCD ID: A7D
Number of entries in BioLiP: 2
Chemical formula: C14 H21 N5 O5 S
InChI: InChI=1S/C14H21N5O5S/c15-12-9-13(17-5-16-12)19(6-18-9)14-11(23)10(22)8(24-14)4-25-2-1-7(21)3-20/h5-8,10-11,14,20-23H,1-4H2,(H2,15,16,17)/t7-,8-,10-,11-,14-/m1/s1
InChIKey: QSBLNOGMFRGVGL-BAYCTPFLSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CSCC[C@@H](O)CO)[C@@H](O)[C@H]3O
CACTVS 3.352Nc1ncnc2n(cnc12)[CH]3O[CH](CSCC[CH](O)CO)[CH](O)[CH]3O
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CSCCC(CO)O)O)O)N
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@H](CO)O)O)O)N
ACDLabs 11.02n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CSCCC(O)CO)N
Name:5'-S-[(3R)-3,4-dihydroxybutyl]-5'-thioadenosine
ZINC: ZINC000058650501
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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