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BioLiP

PDB CCD ID: SPL
Number of entries in BioLiP: 17
Chemical formula: C26 H51 N O3
InChI: InChI=1S/C26H51NO3/c1-3-5-7-9-10-11-12-13-14-15-16-18-19-21-25(29)24(23-28)27-26(30)22-20-17-8-6-4-2/h19,21,24-25,28-29H,3-18,20,22-23H2,1-2H3,(H,27,30)/t24?,25-/m1/s1
InChIKey: APDLCSPGWPLYEQ-WUBHUQEYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CCCCCCCCCCCCCC=C[CH](O)[CH](CO)NC(=O)CCCCCCC
CACTVS 3.341CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCCCC
ACDLabs 10.04O=C(NC(CO)C(O)/C=C/CCCCCCCCCCCCC)CCCCCCC
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCC=CC(C(CO)NC(=O)CCCCCCC)O
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCC=C[C@H](C(CO)NC(=O)CCCCCCC)O
Name:OCTANOIC ACID (2-HYDROXY-1-HYDROXYMETHYL-HEPTADEC-3-ENYL)-AMIDE;
CERAMIDE
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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