SEQ2FUN

BioLiP

PDB CCD ID: F3A
Number of entries in BioLiP: 1
Chemical formula: C11 H16 F2 N5 O11 P3
InChI: InChI=1S/C11H16F2N5O11P3/c12-11(13,31(22,23)29-32(24,25)26)30(20,21)27-2-6-5(19)1-7(28-6)18-4-17-8-9(14)15-3-16-10(8)18/h3-7,19H,1-2H2,(H,20,21)(H,22,23)(H2,14,15,16)(H2,24,25,26)/t5-,6+,7+/m0/s1
InChIKey: SRDWTQAPDNVDMA-RRKCRQDMSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370Nc1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)C(F)(F)[P](O)(=O)O[P](O)(O)=O)O3
OpenEye OEToolkits 1.7.2c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)CO[P@](=O)(C(F)(F)[P@](=O)(O)OP(=O)(O)O)O)O)N
OpenEye OEToolkits 1.7.2c1nc(c2c(n1)n(cn2)C3CC(C(O3)COP(=O)(C(F)(F)P(=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](CO[P](O)(=O)C(F)(F)[P](O)(=O)O[P](O)(O)=O)O3
ACDLabs 12.01O=P(O)(O)OP(=O)(O)C(F)(F)P(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)CC3O
Name:2'-deoxy-5'-O-[(S)-{difluoro[(S)-hydroxy(phosphonooxy)phosphoryl]methyl}(hydroxy)phosphoryl]adenosine
ZINC: ZINC000059258122
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).