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BioLiP

PDB CCD ID: Y73
Number of entries in BioLiP: 1
Chemical formula: C42 H81 N O3
InChI: InChI=1S/C42H81NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-42(46)43-40(39-44)41(45)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h17-18,35,37,40-41,44-45H,3-16,19-34,36,38-39H2,1-2H3,(H,43,46)/b18-17?,37-35+/t40-,41-/m1/s1
InChIKey: VJSBNBBOSZJDKB-MHVYWWPXSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(NC(CO)C(O)\C=C\CCCCCCCCCCCCC)CCCCCCCCCCCCC/C=C\CCCCCCCC
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCC=CC(C(CO)NC(=O)CCCCCCCCCCCCCC=CCCCCCCCC)O
CACTVS 3.385CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H](CO)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCC/C=C/[C@H]([C@@H](CO)NC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)O
CACTVS 3.385CCCCCCCCCCCCCC=C[CH](O)[CH](CO)NC(=O)CCCCCCCCCCCCCC=CCCCCCCCC
Name:N-[(2R,3R,4E)-1,3-dihydroxyoctadec-4-en-2-yl]tetracosanamide
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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