BioLiP

PDB

BioLiP

PDB CCD ID:

4MD

Number of entries in BioLiP:

Chemical formula:

C14 H15 Cl N2 O4 S2

InChI:

InChI=1S/C14H15ClN2O4S2/c1-17(10-11-2-4-12(15)5-3-11)23(20,21)14-8-6-13(7-9-14)22(16,18)19/h2-9H,10H2,1H3,(H2,16,18,19)

InChIKey:

IPPUTOHDQOYDIL-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	C[N@@](Cc1ccc(cc1)Cl)S(=O)(=O)c2ccc(cc2)S(=O)(=O)N
CACTVS 3.341	CN(Cc1ccc(Cl)cc1)[S](=O)(=O)c2ccc(cc2)[S](N)(=O)=O
ACDLabs 10.04	Clc1ccc(cc1)CN(C)S(=O)(=O)c2ccc(cc2)S(=O)(=O)N
OpenEye OEToolkits 1.5.0	CN(Cc1ccc(cc1)Cl)S(=O)(=O)c2ccc(cc2)S(=O)(=O)N

Name:

N-(4-chlorobenzyl)-N-methylbenzene-1,4-disulfonamide

DrugBank:

DB07115

ZINC:

ZINC000009051936

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).