SEQ2FUN

BioLiP

PDB CCD ID: A1CEB
Number of entries in BioLiP: 0
Chemical formula: C11 H16 F N5 O6 P
InChI: InChI=1S/C11H15FN5O6P/c1-16-3-15-9(13)7-10(16)17(4-14-7)11-6(12)8(18)5(23-11)2-22-24(19,20)21/h3-6,8,11,13,18H,2H2,1H3,(H2,19,20,21)/p+1/t5-,6+,8-,11-/m1/s1
InChIKey: ZQSBYIWBVXJKCN-WCGPTHBMSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0C[n+]1cnc(c2c1n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)F)N
CACTVS 3.385C[n+]1cnc(N)c2ncn([C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]3F)c12
ACDLabs 14.52O=P(O)(O)OCC1OC(n2cnc3c2[n+](C)cnc3N)C(F)C1O
CACTVS 3.385C[n+]1cnc(N)c2ncn([CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3F)c12
OpenEye OEToolkits 3.1.0.0C[n+]1cnc(c2c1n(cn2)[C@H]3[C@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)F)N
Name:[(2~{R},3~{R},4~{S},5~{R})-5-(6-azanyl-3-methyl-purin-9-yl)-4-fluoranyl-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
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).