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BioLiP Library

PDB CCD ID: 8B4
Number of entries in BioLiP: 1
Chemical formula: C11 H16 F N5 O9 P2
InChI: InChI=1S/C11H16FN5O9P2/c1-11(12)7(18)6(3-24-28(22,23)26-27(19,20)21)25-8(11)5-2-14-10-9(13)15-4-16-17(5)10/h2,4,6-8,18H,3H2,1H3,(H,22,23)(H2,13,15,16)(H2,19,20,21)/t6-,7-,8+,11-/m1/s1
InChIKey: ITUZUOFEWXEZBP-HGIWHZBTSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6C[C@@]1([C@@H](O[C@@H]([C@H]1O)COP(=O)(O)OP(=O)(O)O)c2cnc3n2ncnc3N)F
OpenEye OEToolkits 2.0.6CC1(C(OC(C1O)COP(=O)(O)OP(=O)(O)O)c2cnc3n2ncnc3N)F
CACTVS 3.385C[C]1(F)[CH](O)[CH](CO[P](O)(=O)O[P](O)(O)=O)O[CH]1c2cnc3n2ncnc3N
ACDLabs 12.01c2nc1c(ncnn1c2C3C(F)(C)C(O)C(O3)COP(OP(O)(O)=O)(O)=O)N
CACTVS 3.385C[C@@]1(F)[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(O)=O)O[C@H]1c2cnc3n2ncnc3N
Name:(1S)-1-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-1,4-anhydro-2-deoxy-2-fluoro-5-O-[(S)-hydroxy(phosphonooxy)phosphoryl]-2-methyl-D-ribitol
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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