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BioLiP

PDB CCD ID: DVZ
Number of entries in BioLiP: 1
Chemical formula: C12 H15 N8 O5 S
InChI: InChI=1S/C12H14N8O5S/c13-9-6-10(16-3-15-9)20(12(18-6)26-2-5(21)22)11-8(24)7(23)4(25-11)1-17-19-14/h3-4,7-8,11,14,23-24H,1-2H2,(H2-,13,15,16,21,22)/p+1/t4-,7-,8-,11-/m1/s1
InChIKey: RRIQOKBBNNBIPL-TZQXKBMNSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1nc(c2c(n1)n(c(n2)SCC(=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(SCC(O)=O)nc12
CACTVS 3.385Nc1ncnc2n([CH]3O[CH](CN=[N+]=N)[CH](O)[CH]3O)c(SCC(O)=O)nc12
OpenEye OEToolkits 2.0.6c1nc(c2c(n1)n(c(n2)SCC(=O)O)[C@H]3[C@@H]([C@@H]([C@H](O3)CN=[N+]=N)O)O)N
Name:[(2~{R},3~{S},4~{R},5~{R})-5-[6-azanyl-8-(2-hydroxy-2-oxoethylsulfanyl)purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylimino-azanylidene-azanium
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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