SEQ2FUN

BioLiP

PDB CCD ID: H13
Number of entries in BioLiP: 2
Chemical formula: C23 H39 N O3
InChI: InChI=1S/C23H39NO3/c1-2-3-4-5-6-7-8-9-10-14-17-23(27)24-21(19-25)18-22(26)20-15-12-11-13-16-20/h11-13,15-16,21-22,25-26H,2-10,14,17-19H2,1H3,(H,24,27)/t21-,22-/m1/s1
InChIKey: QFIYNRCZMOYKEJ-FGZHOGPDSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CCCCCCCCCCCCC(=O)N[C@@H](CO)C[C@@H](O)c1ccccc1
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCC(=O)NC(CC(c1ccccc1)O)CO
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCC(=O)N[C@H](C[C@H](c1ccccc1)O)CO
ACDLabs 10.04O=C(NC(CC(O)c1ccccc1)CO)CCCCCCCCCCCC
CACTVS 3.341CCCCCCCCCCCCC(=O)N[CH](CO)C[CH](O)c1ccccc1
Name:N-[(1R,3R)-3-hydroxy-1-(hydroxymethyl)-3-phenylpropyl]tridecanamide
ChEMBL: CHEMBL124303
ZINC: ZINC000043362167
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).