SEQ2FUN

BioLiP

PDB CCD ID: E3K
Number of entries in BioLiP: 1
Chemical formula: C14 H20 N9 O4 S2
InChI: InChI=1S/C14H19N9O4S2/c15-11-8-12(19-5-18-11)23(14(21-8)29-4-7(24)17-1-2-28)13-10(26)9(25)6(27-13)3-20-22-16/h5-6,9-10,13,16,25-26H,1-4H2,(H3-,15,17,18,19,24,28)/p+1/t6-,9-,10-,13-/m1/s1
InChIKey: NHSXSGMIRVLMKS-ZRFIDHNTSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1nc(c2c(n1)n(c(n2)SCC(=O)NCCS)[C@H]3[C@@H]([C@@H]([C@H](O3)CN=[N+]=N)O)O)N
CACTVS 3.385Nc1ncnc2n([CH]3O[CH](CN=[N+]=N)[CH](O)[CH]3O)c(SCC(=O)NCCS)nc12
OpenEye OEToolkits 2.0.6c1nc(c2c(n1)n(c(n2)SCC(=O)NCCS)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)NCCS)nc12
Name:azanylidene-[[(2~{R},3~{S},4~{R},5~{R})-5-[6-azanyl-8-[2-oxidanylidene-2-(2-sulfanylethylamino)ethyl]sulfanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylimino]azanium
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).