SEQ2FUN

BioLiP

PDB CCD ID: QCQ
Number of entries in BioLiP: 1
Chemical formula: C18 H21 Cl F N5 O8 P2
InChI: InChI=1S/C18H21ClFN5O8P2/c19-18-23-15(21-6-10-4-2-1-3-5-10)13-16(24-18)25(8-22-13)17-12(20)14(26)11(33-17)7-32-35(30,31)9-34(27,28)29/h1-5,8,11-12,14,17,26H,6-7,9H2,(H,30,31)(H,21,23,24)(H2,27,28,29)/t11-,12+,14-,17-/m1/s1
InChIKey: PPWDVNAHTXSWKW-DMVWFOPNSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)CNc2c3c(nc(n2)Cl)n(cn3)C4C(C(C(O4)COP(=O)(CP(=O)(O)O)O)O)F
OpenEye OEToolkits 2.0.7c1ccc(cc1)CNc2c3c(nc(n2)Cl)n(cn3)[C@H]4[C@H]([C@@H]([C@H](O4)COP(=O)(CP(=O)(O)O)O)O)F
CACTVS 3.385O[C@H]1[C@H](F)[C@@H](O[C@@H]1CO[P](O)(=O)C[P](O)(O)=O)n2cnc3c(NCc4ccccc4)nc(Cl)nc23
CACTVS 3.385O[CH]1[CH](F)[CH](O[CH]1CO[P](O)(=O)C[P](O)(O)=O)n2cnc3c(NCc4ccccc4)nc(Cl)nc23
Name:[[(2~{R},3~{R},4~{S},5~{R})-5-[2-chloranyl-6-[(phenylmethyl)amino]purin-9-yl]-4-fluoranyl-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid
ChEMBL: CHEMBL4779616
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).