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BioLiP

PDB CCD ID: 2ED
Number of entries in BioLiP: 2
Chemical formula: C20 H39 N O3
InChI: InChI=1S/C20H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(24)19(17-22)21-18(2)23/h15-16,19-20,22,24H,3-14,17H2,1-2H3,(H,21,23)/b16-15+/t19-,20-/m1/s1
InChIKey: BLTCBVOJNNKFKC-KTEGJIGUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCC\C=C\[C@H]([C@@H](CO)NC(=O)C)O
CACTVS 3.341CCCCCCCCCCCCCC=C[CH](O)[CH](CO)NC(C)=O
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCC=CC(C(CO)NC(=O)C)O
CACTVS 3.341CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](CO)NC(C)=O
ACDLabs 10.04O=C(NC(CO)C(O)/C=C/CCCCCCCCCCCCC)C
Name:N-[(1R,2R,3E)-2-hydroxy-1-(hydroxymethyl)heptadec-3-en-1-yl]acetamide;
C2-ceramide
DrugBank: DB06960
ZINC: ZINC000008830549
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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