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BioLiP

PDB CCD ID: 14H
Number of entries in BioLiP: 2
Chemical formula: C24 H41 N O3
InChI: InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-15-18-24(28)25-22(20-26)19-23(27)21-16-13-12-14-17-21/h12-14,16-17,22-23,26-27H,2-11,15,18-20H2,1H3,(H,25,28)/t22-,23-/m1/s1
InChIKey: MWVNSXPNTJYJDR-DHIUTWEWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CCCCCCCCCCCCCC(=O)N[CH](CO)C[CH](O)c1ccccc1
CACTVS 3.341CCCCCCCCCCCCCC(=O)N[C@@H](CO)C[C@@H](O)c1ccccc1
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCC(=O)NC(CC(c1ccccc1)O)CO
ACDLabs 10.04O=C(NC(CC(O)c1ccccc1)CO)CCCCCCCCCCCCC
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCC(=O)N[C@H](C[C@H](c1ccccc1)O)CO
Name:N-[(1R,3R)-3-hydroxy-1-(hydroxymethyl)-3-phenylpropyl]tetradecanamide
ChEMBL: CHEMBL123985
ZINC: ZINC000043362162
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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