BioLiP

PDB

BioLiP

PDB CCD ID:

PIU

Number of entries in BioLiP:

Chemical formula:

C16 H21 N2 O2 S

InChI:

InChI=1S/C16H21N2O2S/c1-12-10-13(2)18(14(3)11-12)9-8-15-4-6-16(7-5-15)21(17,19)20/h4-7,10-11H,8-9H2,1-3H3,(H2,17,19,20)/q+1

InChIKey:

UXBCHTZINZNVRG-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	Cc1cc(C)[n+](CCc2ccc(cc2)[S](N)(=O)=O)c(C)c1
ACDLabs 10.04	O=S(=O)(N)c1ccc(cc1)CC[n+]2c(cc(cc2C)C)C
OpenEye OEToolkits 1.5.0	Cc1cc([n+](c(c1)C)CCc2ccc(cc2)S(=O)(=O)N)C

Name:

1-{2-[4-(AMINOSULFONYL)PHENYL]ETHYL}-2,4,6-TRIMETHYLPYRIDINIUM;
1-N-(4-SULFAMOYLPHENYL-ETHYL)-2,4,6-TRIMETHYLPYRIDINIUM

ChEMBL:

CHEMBL1184499

DrugBank:

DB04763

ZINC:

ZINC000012504500

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).