BioLiP

PDB

BioLiP

PDB CCD ID:

A1EGK

Number of entries in BioLiP:

Chemical formula:

C31 H37 N2 O4 S

InChI:

InChI=1S/C31H37N2O4S/c1-32(15-17-34)29-7-6-26-23-28(5-4-27(26)24-29)31-10-9-30(38-31)8-3-25-11-13-33(14-12-25)16-18-36-21-22-37-20-19-35-2/h3-14,23-24,34H,15-22H2,1-2H3/q+1

InChIKey:

FMEDALDJBDBOTD-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COCCOCCOCC[n+]1ccc(C=Cc2sc(cc2)c3ccc4cc(ccc4c3)N(C)CCO)cc1
OpenEye OEToolkits 2.0.7	CN(CCO)c1ccc2cc(ccc2c1)c3ccc(s3)C=Cc4cc[n+](cc4)CCOCCOCCOC
OpenEye OEToolkits 2.0.7	CN(CCO)c1ccc2cc(ccc2c1)c3ccc(s3)/C=C/c4cc[n+](cc4)CCOCCOCCOC
CACTVS 3.385	COCCOCCOCC[n+]1ccc(/C=C/c2sc(cc2)c3ccc4cc(ccc4c3)N(C)CCO)cc1

Name:

2-[[6-[5-[(~{E})-2-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]pyridin-1-ium-4-yl]ethenyl]thiophen-2-yl]naphthalen-2-yl]-methyl-amino]ethanol

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).