SEQ2FUN

BioLiP

PDB CCD ID: DQ2
Number of entries in BioLiP: 1
Chemical formula: C15 H23 N10 O4 S
InChI: InChI=1S/C15H22N10O4S/c16-2-3-19-8(26)1-4-30-15-23-9-12(17)20-6-21-13(9)25(15)14-11(28)10(27)7(29-14)5-22-24-18/h6-7,10-11,14,18,27-28H,1-5,16H2,(H2-,17,19,20,21,26)/p+1/t7-,10-,11-,14-/m1/s1
InChIKey: ZYNCEGIGUGPQHM-FRJWGUMJSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1nc(c2c(n1)n(c(n2)SCCC(=O)NCCN)C3C(C(C(O3)CN=[N+]=N)O)O)N
OpenEye OEToolkits 2.0.6c1nc(c2c(n1)n(c(n2)SCCC(=O)NCCN)[C@H]3[C@@H]([C@@H]([C@H](O3)CN=[N+]=N)O)O)N
CACTVS 3.385NCCNC(=O)CCSc1nc2c(N)ncnc2n1[CH]3O[CH](CN=[N+]=N)[CH](O)[CH]3O
CACTVS 3.385NCCNC(=O)CCSc1nc2c(N)ncnc2n1[C@@H]3O[C@H](CN=[N+]=N)[C@@H](O)[C@H]3O
Name:[(2~{R},3~{S},4~{R},5~{R})-5-[6-azanyl-8-[3-(2-azanylethylamino)-3-oxidanylidene-propyl]sulfanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylimino-azanylidene-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).