BioLiP

PDB

BioLiP

PDB CCD ID:

94J

Number of entries in BioLiP:

Chemical formula:

C19 H22 Cl2 N4 O6 S2

InChI:

InChI=1S/C19H22Cl2N4O6S2/c20-14-6-4-8-16(12-14)32(28,29)24-18(26)22-10-2-1-3-11-23-19(27)25-33(30,31)17-9-5-7-15(21)13-17/h4-9,12-13H,1-3,10-11H2,(H2,22,24,26)(H2,23,25,27)

InChIKey:

XAVDNDBFEDIDHP-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	C(=O)(NCCCCCNC(=O)NS(c1cccc(c1)Cl)(=O)=O)NS(c2cc(Cl)ccc2)(=O)=O
OpenEye OEToolkits 2.0.6	c1cc(cc(c1)Cl)S(=O)(=O)NC(=O)NCCCCCNC(=O)NS(=O)(=O)c2cccc(c2)Cl
CACTVS 3.385	Clc1cccc(c1)[S](=O)(=O)NC(=O)NCCCCCNC(=O)N[S](=O)(=O)c2cccc(Cl)c2

Name:

N,N'-(pentane-1,5-diyldicarbamoyl)bis(3-chlorobenzene-1-sulfonamide)

ChEMBL:

CHEMBL456320

ZINC:

ZINC000044352209

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).