BioLiP

PDB

BioLiP

PDB CCD ID:

B2O

Number of entries in BioLiP:

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:

Software	SMILES
CACTVS 3.385	OC(=O)CCC[NH+]1CCc2cccc(OCCc3cccc4ccccc34)c2CC1
OpenEye OEToolkits 2.0.7	c1ccc2c(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, 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).