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BioLiP Library

PDB CCD ID: B2O
Number of entries in BioLiP: 2
Chemical formula: C26 H30 N O3
InChI: InChI=1S/C26H29NO3/c28-26(29)12-5-16-27-17-13-21-9-4-11-25(24(21)14-18-27)30-19-15-22-8-3-7-20-6-1-2-10-23(20)22/h1-4,6-11H,5,12-19H2,(H,28,29)/p+1
InChIKey: XIMAYLMGLVYUOJ-UHFFFAOYSA-O
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)CCC[NH+]1CCc2cccc(OCCc3cccc4ccccc34)c2CC1
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cccc2CCOc3cccc4c3CC[NH+](CC4)CCCC(=O)O
Name:4-[6-(2-naphthalen-1-ylethoxy)-2,3,4,5-tetrahydro-1H-3-benzazepin-3-ium-3-yl]butanoic acid
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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