SEQ2FUN

BioLiP

PDB CCD ID: TSF
Number of entries in BioLiP: 10
Chemical formula: C15 H23 F2 N4 O10 P
InChI: InChI=1S/C15H23F2N4O10P/c16-15(17,32(29,30)31)3-1-2-4-20-9-11(18-13(27)19-12(9)26)21(14(20)28)5-7(23)10(25)8(24)6-22/h7-8,10,22-25H,1-6H2,(H2,29,30,31)(H2,18,19,26,27)/t7-,8-,10+/m1/s1
InChIKey: ZBEBHCIQAVPUSI-MRTMQBJTSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04FC(F)(P(=O)(O)O)CCCCN2C=1C(=O)NC(=O)NC=1N(C2=O)CC(O)C(O)C(O)CO
OpenEye OEToolkits 1.5.0C(CCN1C2=C(NC(=O)NC2=O)N(C1=O)CC(C(C(CO)O)O)O)CC(F)(F)P(=O)(O)O
CACTVS 3.341OC[CH](O)[CH](O)[CH](O)CN1C(=O)N(CCCCC(F)(F)[P](O)(O)=O)C2=C1NC(=O)NC2=O
CACTVS 3.341OC[C@@H](O)[C@@H](O)[C@H](O)CN1C(=O)N(CCCCC(F)(F)[P](O)(O)=O)C2=C1NC(=O)NC2=O
OpenEye OEToolkits 1.5.0C(CCN1C2=C(NC(=O)NC2=O)N(C1=O)C[C@H]([C@@H]([C@@H](CO)O)O)O)CC(F)(F)P(=O)(O)O
Name:3-(1,3,7-TRIHYDRO-9-D-RIBITYL-2,6,8-PURINETRIONE-7-YL) 1,1 DIFLUOROPENTANE-1-PHOSPHATE
ZINC: ZINC000016051867
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).