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BioLiP

PDB CCD ID: 16H
Number of entries in BioLiP: 2
Chemical formula: C26 H45 N O3
InChI: InChI=1S/C26H45NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-26(30)27-24(22-28)21-25(29)23-18-15-14-16-19-23/h14-16,18-19,24-25,28-29H,2-13,17,20-22H2,1H3,(H,27,30)/t24-,25-/m1/s1
InChIKey: BDMBWENRFFKJON-JWQCQUIFSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)C[C@@H](O)c1ccccc1
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCCCC(=O)NC(CC(c1ccccc1)O)CO
ACDLabs 10.04O=C(NC(CC(O)c1ccccc1)CO)CCCCCCCCCCCCCCC
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCCCC(=O)N[C@H](C[C@H](c1ccccc1)O)CO
CACTVS 3.341CCCCCCCCCCCCCCCC(=O)N[CH](CO)C[CH](O)c1ccccc1
Name:N-[(1R,3R)-3-hydroxy-1-(hydroxymethyl)-3-phenylpropyl]hexadecanamide
ChEMBL: CHEMBL122784
ZINC: ZINC000043362096
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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