SEQ2FUN

BioLiP

PDB CCD ID: A1IT6
Number of entries in BioLiP: 2
Chemical formula: C25 H32 Cl F N8 O9 P2
InChI: InChI=1S/C25H32ClFN8O9P2/c1-2-8-33(10-15-3-5-16(6-4-15)17-11-34(9-7-27)32-31-17)22-19-23(30-25(26)29-22)35(13-28-19)24-21(37)20(36)18(44-24)12-43-46(41,42)14-45(38,39)40/h3-6,11,13,18,20-21,24,36-37H,2,7-10,12,14H2,1H3,(H,41,42)(H2,38,39,40)/t18-,20-,21-,24-/m1/s1
InChIKey: HUGOUIYDRYRLCG-UMCMBGNQSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCN(Cc1ccc(cc1)c2cn(CCF)nn2)c3nc(Cl)nc4n(cnc34)[C@@H]5O[C@H](CO[P](O)(=O)C[P](O)(O)=O)[C@@H](O)[C@H]5O
OpenEye OEToolkits 2.0.7CCCN(Cc1ccc(cc1)c2cn(nn2)CCF)c3c4c(nc(n3)Cl)n(cn4)[C@H]5[C@@H]([C@@H]([C@H](O5)COP(=O)(CP(=O)(O)O)O)O)O
CACTVS 3.385CCCN(Cc1ccc(cc1)c2cn(CCF)nn2)c3nc(Cl)nc4n(cnc34)[CH]5O[CH](CO[P](O)(=O)C[P](O)(O)=O)[CH](O)[CH]5O
OpenEye OEToolkits 2.0.7CCCN(Cc1ccc(cc1)c2cn(nn2)CCF)c3c4c(nc(n3)Cl)n(cn4)C5C(C(C(O5)COP(=O)(CP(=O)(O)O)O)O)O
Name:[[(2~{R},3~{S},4~{R},5~{R})-5-[2-chloranyl-6-[[4-[1-(2-fluoranylethyl)-1,2,3-triazol-4-yl]phenyl]methyl-propyl-amino]purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic 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).