SEQ2FUN

BioLiP

PDB CCD ID: F5H
Number of entries in BioLiP: 0
Chemical formula: C12 H18 F N2 O8 P
InChI: InChI=1S/C12H18FN2O8P/c1-5-3-15(12(18)14-11(5)17)7-4-22-10(9(16)8(7)13)6(2)23-24(19,20)21/h3,6-10,16H,4H2,1-2H3,(H,14,17,18)(H2,19,20,21)/t6-,7+,8-,9-,10+/m0/s1
InChIKey: PKEVEDVMICJXCG-CVPUBMOQSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370C[CH](O[P](O)(O)=O)[CH]1OC[CH]([CH](F)[CH]1O)N2C=C(C)C(=O)NC2=O
OpenEye OEToolkits 1.7.6CC1=CN(C(=O)NC1=O)[C@@H]2CO[C@@H]([C@H]([C@H]2F)O)[C@H](C)OP(=O)(O)O
OpenEye OEToolkits 1.7.6CC1=CN(C(=O)NC1=O)C2COC(C(C2F)O)C(C)OP(=O)(O)O
ACDLabs 12.01O=P(O)(O)OC(C2OCC(N1C(=O)NC(=O)C(=C1)C)C(F)C2O)C
CACTVS 3.370C[C@H](O[P](O)(O)=O)[C@H]1OC[C@H]([C@H](F)[C@@H]1O)N2C=C(C)C(=O)NC2=O
Name:3,7-anhydro-1,5,6-trideoxy-5-fluoro-6-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-2-O-phosphono-D-glycero-L-altro-heptitol
ZINC: ZINC000098208862
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).