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BioLiP

PDB CCD ID: A1L2B
Number of entries in BioLiP: 2
Chemical formula: C38 H74 O8
InChI: InChI=1S/C38H74O8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32(39)31(28-26-24-22-20-18-16-14-12-10-8-6-4-2)37(43)45-30-33-34(40)35(41)36(42)38(44)46-33/h31-36,38-42,44H,3-30H2,1-2H3/t31-,32-,33-,34-,35+,36-,38+/m1/s1
InChIKey: AQVWXIRCPXPVPT-DGHSZEKHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCC)C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O
CACTVS 3.385CCCCCCCCCCCCCCC[CH](O)[CH](CCCCCCCCCCCCCC)C(=O)OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
CACTVS 3.385CCCCCCCCCCCCCCC[C@@H](O)[C@@H](CCCCCCCCCCCCCC)C(=O)OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCC)C(=O)OCC1C(C(C(C(O1)O)O)O)O)O
Name:[(2R,3S,4S,5R,6S)-3,4,5,6-tetrakis(oxidanyl)oxan-2-yl]methyl (2R,3R)-3-oxidanyl-2-tetradecyl-octadecanoate
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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