BioLiP

PDB

BioLiP

PDB CCD ID:

WIB

Number of entries in BioLiP:

Chemical formula:

C13 H15 Br Cl2 N2 O4 S

InChI:

InChI=1S/C13H15BrCl2N2O4S/c14-13(15,16)23(21,22)10-6-7-11(12(8-10)18(19)20)17-9-4-2-1-3-5-9/h6-9,17H,1-5H2

InChIKey:

REBZZEDLLSTDTN-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(c(cc1S(=O)(=O)C(Cl)(Cl)Br)[N+](=O)[O-])NC2CCCCC2
CACTVS 3.385	[O-][N+](=O)c1cc(ccc1NC2CCCCC2)[S](=O)(=O)C(Cl)(Cl)Br
ACDLabs 12.01	BrC(Cl)(Cl)S(=O)(=O)c1ccc(NC2CCCCC2)c(c1)[N+]([O-])=O

Name:

4-[bromo(dichloro)methanesulfonyl]-N-cyclohexyl-2-nitroaniline

ChEMBL:

CHEMBL5178104

ZINC:

ZINC000027475012

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).