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BioLiP

PDB CCD ID: E2K
Number of entries in BioLiP: 1
Chemical formula: C14 H18 N8 O5 S
InChI: InChI=1S/C14H18N8O5S/c15-11-8-12(18-5-17-11)22(14(20-8)28-3-1-2-7(23)24)13-10(26)9(25)6(27-13)4-19-21-16/h5-6,9-10,13,25-26H,1-4H2,(H,23,24)(H2,15,17,18)/t6-,9-,10-,13-/m1/s1
InChIKey: YDCJYDBENZTCNX-ZRFIDHNTSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1ncnc2n([CH]3O[CH](CN=[N+]=[N-])[CH](O)[CH]3O)c(SCCCC(O)=O)nc12
OpenEye OEToolkits 2.0.6c1nc(c2c(n1)n(c(n2)SCCCC(=O)O)C3C(C(C(O3)CN=[N+]=[N-])O)O)N
CACTVS 3.385Nc1ncnc2n([C@@H]3O[C@H](CN=[N+]=[N-])[C@@H](O)[C@H]3O)c(SCCCC(O)=O)nc12
OpenEye OEToolkits 2.0.6c1nc(c2c(n1)n(c(n2)SCCCC(=O)O)[C@H]3[C@@H]([C@@H]([C@H](O3)CN=[N+]=[N-])O)O)N
Name:4-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-(azidomethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]sulfanylbutanoic acid
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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