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BioLiP Library

PDB CCD ID: XPZ
Number of entries in BioLiP: 2
Chemical formula: C25 H41 N O3
InChI: InChI=1S/C25H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(27)26-23(25(28)29)21-22-18-15-14-16-19-22/h14-16,18-19,23H,2-13,17,20-21H2,1H3,(H,26,27)(H,28,29)/t23-/m0/s1
InChIKey: BAHIJPSQSKWCJX-QHCPKHFHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)O
CACTVS 3.385CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(O)=O
CACTVS 3.385CCCCCCCCCCCCCCCC(=O)N[CH](Cc1ccccc1)C(O)=O
Name:(2~{S})-2-(hexadecanoylamino)-3-phenyl-propanoic acid
ChEMBL: CHEMBL4226845
ZINC: ZINC000028538015
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)(download the PDF file).
  • 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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