BioLiP

PDB

BioLiP

PDB CCD ID:

5GZ

Number of entries in BioLiP:

Chemical formula:

C18 H22 Cl N3 O5 S

InChI:

InChI=1S/C18H22ClN3O5S/c1-3-21(4-2)13-12-20-28(25,26)15-10-8-14(9-11-15)27-18-16(19)6-5-7-17(18)22(23)24/h5-11,20H,3-4,12-13H2,1-2H3

InChIKey:

NBPRMWUQGSKNES-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CCN(CC)CCNS(=O)(=O)c1ccc(cc1)Oc2c(cccc2Cl)[N+](=O)[O-]
ACDLabs 12.01	Clc2cccc(c2Oc1ccc(cc1)S(=O)(=O)NCCN(CC)CC)N(=O)=O
CACTVS 3.370	CCN(CC)CCN[S](=O)(=O)c1ccc(Oc2c(Cl)cccc2[N+]([O-])=O)cc1

Name:

4-(2-chloro-6-nitrophenoxy)-N-[2-(diethylamino)ethyl]benzenesulfonamide

ChEMBL:

CHEMBL3087804

ZINC:

ZINC000095921236

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).