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BioLiP

PDB CCD ID: 6O9
Number of entries in BioLiP: 4
Chemical formula: C12 H24 N O8 P
InChI: InChI=1S/C12H24NO8P/c1-3-4-5-12(15)18-8-11(21-10(2)14)9-20-22(16,17)19-7-6-13/h11H,3-9,13H2,1-2H3,(H,16,17)/t11-/m0/s1
InChIKey: PLBNSCVUDWCBFD-NSHDSACASA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCCC(=O)OC[C@@H](CO[P](O)(=O)OCCN)OC(C)=O
OpenEye OEToolkits 2.0.4CCCCC(=O)OC[C@@H](COP(=O)(O)OCCN)OC(=O)C
CACTVS 3.385CCCCC(=O)OC[CH](CO[P](O)(=O)OCCN)OC(C)=O
OpenEye OEToolkits 2.0.4CCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)C
ACDLabs 12.01NCCOP(=O)(O)OCC(COC(CCCC)=O)OC(=O)C
Name:(2S)-2-(acetyloxy)-3-{[(R)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}propyl pentanoate
ZINC: ZINC000584904807
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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