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BioLiP

PDB CCD ID: X3D
Number of entries in BioLiP: 42
Chemical formula: C30 H60 N O8 P
InChI: InChI=1S/C30H60NO8P/c1-3-5-7-9-11-13-14-15-17-19-21-23-30(33)39-28(27-38-40(34,35)37-25-24-31)26-36-29(32)22-20-18-16-12-10-8-6-4-2/h28H,3-27,31H2,1-2H3,(H,34,35)/t28-/m0/s1
InChIKey: BMOFTHAXXFOIRF-NDEPHWFRSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCCCCCCCCCCCC(=O)O[CH](COC(=O)CCCCCCCCCC)CO[P](O)(=O)OCCN
ACDLabs 12.01NCCOP(O)(=O)OCC(COC(=O)CCCCCCCCCC)OC(=O)CCCCCCCCCCCCC
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC)COP(=O)(O)OCCN
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCC)COP(=O)(O)OCCN
CACTVS 3.385CCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCC)CO[P](O)(=O)OCCN
Name:(14S,17R)-20-amino-17-hydroxy-11,17-dioxo-12,16,18-trioxa-17lambda~5~-phosphaicosan-14-yl tetradecanoate
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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