SEQ2FUN

BioLiP

PDB CCD ID: DU8
Number of entries in BioLiP: 1
Chemical formula: C13 H16 N8 O5 S
InChI: InChI=1S/C13H16N8O5S/c14-10-7-11(17-4-16-10)21(13(19-7)27-2-1-6(22)23)12-9(25)8(24)5(26-12)3-18-20-15/h4-5,8-9,12,24-25H,1-3H2,(H,22,23)(H2,14,16,17)/t5-,8-,9-,12-/m1/s1
InChIKey: HSUVCMYSEUNGIN-JJNLEZRASA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1ncnc2n([C@@H]3O[C@H](CN=[N+]=[N-])[C@@H](O)[C@H]3O)c(SCCC(O)=O)nc12
OpenEye OEToolkits 2.0.6c1nc(c2c(n1)n(c(n2)SCCC(=O)O)[C@H]3[C@@H]([C@@H]([C@H](O3)CN=[N+]=[N-])O)O)N
OpenEye OEToolkits 2.0.6c1nc(c2c(n1)n(c(n2)SCCC(=O)O)C3C(C(C(O3)CN=[N+]=[N-])O)O)N
CACTVS 3.385Nc1ncnc2n([CH]3O[CH](CN=[N+]=[N-])[CH](O)[CH]3O)c(SCCC(O)=O)nc12
Name:3-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-(azidomethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]sulfanylpropanoic acid
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).