SEQ2FUN

BioLiP

PDB CCD ID: A1L82
Number of entries in BioLiP: 0
Chemical formula: C10 H21 F N3 O7 P
InChI: InChI=1S/C10H21FN3O7P/c1-10(11)4-14(9(16)13-8(10)12)7-2-5(15)6(21-7)3-20-22(17,18)19/h5-9,13,15-16H,2-4,12H2,1H3,(H2,17,18,19)/t5-,6+,7+,8+,9+,10-/m0/s1
InChIKey: BPWPSMUBYMMKQY-LIKBTPFBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1(CN(C(NC1N)O)C2CC(C(O2)COP(=O)(O)O)O)F
OpenEye OEToolkits 2.0.7C[C@@]1(CN([C@@H](N[C@H]1N)O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O)F
CACTVS 3.385C[C]1(F)CN([CH](O)N[CH]1N)[CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2
CACTVS 3.385C[C@]1(F)CN([C@H](O)N[C@H]1N)[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2
Name:[(2~{R},3~{S},5~{R})-5-[(2~{R},4~{R},5~{S})-4-azanyl-5-fluoranyl-5-methyl-2-oxidanyl-1,3-diazinan-1-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
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).