SEQ2FUN

BioLiP

PDB CCD ID: K3B
Number of entries in BioLiP: 1
Chemical formula: C18 H18 N10 O4
InChI: InChI=1S/C18H18N10O4/c19-14-10-16(23-5-21-14)27-9(26-10)2-1-3-31-4-8-12(29)13(30)18(32-8)28-7-25-11-15(20)22-6-24-17(11)28/h5-8,12-13,18,29-30H,3-4H2,(H2,20,22,24)(H3,19,21,23,26,27)/t8-,12-,13-,18-/m1/s1
InChIKey: BVXWUAMSMQSLCT-IKGPEZKQSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1nc(c2c(n1)[nH]c(n2)C#CCOCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)N
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](COCC#Cc4[nH]c5ncnc(N)c5n4)[CH](O)[CH]3O
OpenEye OEToolkits 2.0.7c1nc(c2c(n1)[nH]c(n2)C#CCOC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)N
CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@H](COCC#Cc4[nH]c5ncnc(N)c5n4)[C@@H](O)[C@H]3O
Name:(2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[3-(6-azanyl-9~{H}-purin-8-yl)prop-2-ynoxymethyl]oxolane-3,4-diol
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).