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BioLiP

PDB CCD ID: SZH
Number of entries in BioLiP: 2
Chemical formula: C13 H25 F3 N2 O9 P2
InChI: InChI=1S/C13H25F3N2O9P2/c1-9(6-7-26-29(23,24)27-28(20,21)22)4-3-5-10(2)8-25-12(19)11(18-17)13(14,15)16/h6,10-11,18H,3-5,7-8,17H2,1-2H3,(H,23,24)(H2,20,21,22)/b9-6+/t10-,11?/m0/s1
InChIKey: KFWDKULCUAWZLX-NPZMFMJXSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC(CCCC(=CCOP(=O)(O)OP(=O)(O)O)C)COC(=O)C(C(F)(F)F)NN
OpenEye OEToolkits 1.7.0C[C@@H](CCC/C(=C/CO[P@@](=O)(O)OP(=O)(O)O)/C)COC(=O)C(C(F)(F)F)NN
CACTVS 3.352C[CH](CCCC(C)=CCO[P](O)(=O)O[P](O)(O)=O)COC(=O)[CH](NN)C(F)(F)F
CACTVS 3.352C[C@@H](CCCC(/C)=C/CO[P](O)(=O)O[P](O)(O)=O)COC(=O)[C@H](NN)C(F)(F)F
Name:(2S,6E)-8-{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}-2,6-dimethyloct-6-en-1-yl (2S)-3,3,3-trifluoro-2-hydrazinopropanoate
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).
  • 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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