SEQ2FUN

BioLiP

PDB CCD ID: URT
Number of entries in BioLiP: 0
Chemical formula: C10 H11 F N5 O5 P
InChI: InChI=1S/C10H11FN5O5P/c11-5-1-6(20-4-22(17,18)19)21-10(5)16-3-15-7-8(12)13-2-14-9(7)16/h1-3,6,10H,4H2,(H2,12,13,14)(H2,17,18,19)/t6-,10+/m0/s1
InChIKey: MPSGQQOHTJUJKB-QUBYGPBYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352Nc1ncnc2n(cnc12)[CH]3O[CH](OC[P](O)(O)=O)C=C3F
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)[C@H]3C(=C[C@H](O3)OCP(=O)(O)O)F)N
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)C3C(=CC(O3)OCP(=O)(O)O)F)N
CACTVS 3.352Nc1ncnc2n(cnc12)[C@@H]3O[C@H](OC[P](O)(O)=O)C=C3F
Name:({[(2R,5R)-5-(6-amino-9H-purin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxy}methyl)phosphonic acid
ChEMBL: CHEMBL252036
ZINC: ZINC000029039067
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).