BioLiP

PDB

BioLiP

PDB CCD ID:

1S5

Number of entries in BioLiP:

Chemical formula:

C19 H26 N2 O2

InChI:

InChI=1S/C19H26N2O2/c1-4-5-6-7-8-16-12-17(22)19(13-21(16)3)23-18-10-9-15(20)11-14(18)2/h9-13H,4-8,20H2,1-3H3/p+1

InChIKey:

YALGUPBMXZEXMF-UHFFFAOYSA-O

SMILES:

Software	SMILES
ACDLabs 12.01	O(c1c[n+](c(cc1O)CCCCCC)C)c2ccc(N)cc2C
CACTVS 3.370	CCCCCCC1=CC(=O)C(=CN1C)Oc2ccc(N)cc2C
OpenEye OEToolkits 1.7.6	CCCCCCC1=CC(=O)C(=CN1C)Oc2ccc(cc2C)N

Name:

5-(4-amino-2-methylphenoxy)-2-hexyl-4-hydroxy-1-methylpyridinium

ChEMBL:

CHEMBL4172664

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).