BioLiP

PDB

BioLiP

PDB CCD ID:

C4H

Number of entries in BioLiP:

Chemical formula:

C19 H27 N3 O3 S2

InChI:

InChI=1S/C19H27N3O3S2/c1-22(2)17-9-5-8-16-15(17)7-6-10-18(16)27(24,25)21-13-4-3-12-20-19(23)11-14-26/h5-10,21,26H,3-4,11-14H2,1-2H3,(H,20,23)

InChIKey:

XPCVYJATJSZGJU-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	CN(C)c1cccc2c1cccc2[S](=O)(=O)NCCCCNC(=O)CCS
ACDLabs 10.04	O=C(NCCCCNS(=O)(=O)c1cccc2c1cccc2N(C)C)CCS
OpenEye OEToolkits 1.5.0	CN(C)c1cccc2c1cccc2S(=O)(=O)NCCCCNC(=O)CCS

Name:

N-[4-({[5-(DIMETHYLAMINO)-1-NAPHTHYL]SULFONYL}AMINO)BUTYL]-3-SULFANYLPROPANAMIDE;
N-[2-(5-DIMETHYLAMINO-NAPHTHALENE-1-SULFONYLAMINO)BUTHYL]-3-MERCAPTOPROPIONAMIDE

DrugBank:

DB07526

ZINC:

ZINC000053683079

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).