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BioLiP

PDB CCD ID: IVH
Number of entries in BioLiP: 1
Chemical formula: C14 H21 N5 O4 S
InChI: InChI=1S/C14H21N5O4S/c1-2-3-4-24-14-17-11(15)8-12(18-14)19(6-16-8)13-10(22)9(21)7(5-20)23-13/h6-7,9-10,13,20-22H,2-5H2,1H3,(H2,15,17,18)/t7-,9-,10-,13-/m1/s1
InChIKey: JUZWTKSKLZRPBL-QYVSTXNMSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CCCCSc1nc(N)c2ncn([CH]3O[CH](CO)[CH](O)[CH]3O)c2n1
OpenEye OEToolkits 1.7.0CCCCSc1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
ACDLabs 12.01n2c1c(nc(SCCCC)nc1n(c2)C3OC(C(O)C3O)CO)N
OpenEye OEToolkits 1.7.0CCCCSc1nc(c2c(n1)n(cn2)C3C(C(C(O3)CO)O)O)N
CACTVS 3.370CCCCSc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
Name:2-(butylsulfanyl)adenosine
ChEMBL: CHEMBL1233689
ZINC: ZINC000039178283
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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