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BioLiP

PDB CCD ID: QUV
Number of entries in BioLiP: 2
Chemical formula: C61 H107 N3 O9
InChI: InChI=1S/C61H107N3O9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-46-55(66)63-52(56(67)53(65)45-36-34-32-30-28-16-14-12-10-8-6-4-2)48-72-60-59(70)58(69)57(68)54(73-60)47-62-61(71)64-51-44-40-42-49-41-38-39-43-50(49)51/h38-44,52-54,56-60,65,67-70H,3-37,45-48H2,1-2H3,(H,63,66)(H2,62,64,71)/t52-,53+,54+,56-,57-,58-,59+,60-/m0/s1
InChIKey: LYMLSPSPEXPNPQ-DBQLOCGYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(Nc2c1ccccc1ccc2)NCC3OC(OCC(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)C(O)C(O)CCCCCCCCCCCCCC)C(O)C(O)C3O
OpenEye OEToolkits 1.7.0CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CNC(=O)Nc2cccc3c2cccc3)O)O)O)C(C(CCCCCCCCCCCCCC)O)O
OpenEye OEToolkits 1.7.0CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CNC(=O)Nc2cccc3c2cccc3)O)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O
CACTVS 3.370CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CNC(=O)Nc2cccc3ccccc23)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
CACTVS 3.370CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[CH](CO[CH]1O[CH](CNC(=O)Nc2cccc3ccccc23)[CH](O)[CH](O)[CH]1O)[CH](O)[CH](O)CCCCCCCCCCCCCC
Name:N-[(2S,3S,4R)-1-({6-deoxy-6-[(naphthalen-1-ylcarbamoyl)amino]-alpha-D-galactopyranosyl}oxy)-3,4-dihydroxyoctadecan-2-yl]hexacosanamide
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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