SEQ2FUN

BioLiP

PDB CCD ID: QRV
Number of entries in BioLiP: 0
Chemical formula: C20 H27 F N6 O8 P
InChI: InChI=1S/C20H26FN6O8P/c21-14-16(29)13(10-34-36(31,32)33)35-19(14)27-11-26(15-17(27)23-20(22)24-18(15)30)7-6-25(8-9-28)12-4-2-1-3-5-12/h1-5,11,13-14,16,19,28-29H,6-10H2,(H4-,22,23,24,30,31,32,33)/p+1/t13-,14+,16-,19-/m1/s1
InChIKey: CYGUEJJPPJBMNJ-QHHYFVSCSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)N(CC[n+]2cn(c3c2C(=O)NC(=N3)N)C4C(C(C(O4)COP(=O)(O)O)O)F)CCO
OpenEye OEToolkits 2.0.7c1ccc(cc1)N(CC[n+]2cn(c3c2C(=O)NC(=N3)N)[C@H]4[C@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)F)CCO
ACDLabs 12.01c3n(C1C(C(C(COP(O)(O)=O)O1)O)F)c2c(C(NC(N)=N2)=O)[n+]3CCN(c4ccccc4)CCO
CACTVS 3.385NC1=Nc2n(c[n+](CCN(CCO)c3ccccc3)c2C(=O)N1)[C@@H]4O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]4F
CACTVS 3.385NC1=Nc2n(c[n+](CCN(CCO)c3ccccc3)c2C(=O)N1)[CH]4O[CH](CO[P](O)(O)=O)[CH](O)[CH]4F
Name:2-amino-9-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabinofuranosyl)-7-{2-[(2-hydroxyethyl)(phenyl)amino]ethyl}-6-oxo-6,9-dihydro-1H-purin-7-ium
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).