BioLiP

PDB

BioLiP

PDB CCD ID:

R15

Number of entries in BioLiP:

Chemical formula:

C21 H26 Cl2 N4 O6 S2

InChI:

InChI=1S/C21H26Cl2N4O6S2/c22-16-8-6-10-18(14-16)34(30,31)26-20(28)24-12-4-2-1-3-5-13-25-21(29)27-35(32,33)19-11-7-9-17(23)15-19/h6-11,14-15H,1-5,12-13H2,(H2,24,26,28)(H2,25,27,29)

InChIKey:

WYYQITAYQRQOJA-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=S(=O)(c1cc(Cl)ccc1)NC(=O)NCCCCCCCNC(=O)NS(=O)(=O)c2cccc(Cl)c2
CACTVS 3.341	Clc1cccc(c1)[S](=O)(=O)NC(=O)NCCCCCCCNC(=O)N[S](=O)(=O)c2cccc(Cl)c2
OpenEye OEToolkits 1.5.0	c1cc(cc(c1)Cl)S(=O)(=O)NC(=O)NCCCCCCCNC(=O)NS(=O)(=O)c2cccc(c2)Cl

Name:

N,N'-(heptane-1,7-diyldicarbamoyl)bis(3-chlorobenzenesulfonamide)

ChEMBL:

CHEMBL457189

ZINC:

ZINC000038558761

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).