BioLiP

PDB

BioLiP

PDB CCD ID:

NS4

Number of entries in BioLiP:

Chemical formula:

C13 H18 N2 O5 S

InChI:

InChI=1S/C13H18N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h7-9,11,14H,2-6H2,1H3

InChIKey:

KTDZCOWXCWUPEO-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	CS(=O)(=O)Nc1ccc(cc1OC2CCCCC2)[N+](=O)[O-]
CACTVS 3.370	C[S](=O)(=O)Nc1ccc(cc1OC2CCCCC2)[N+]([O-])=O
ACDLabs 12.01	[O-][N+](=O)c2cc(OC1CCCCC1)c(NS(=O)(=O)C)cc2

Name:

N-[2-(cyclohexyloxy)-4-nitrophenyl]methanesulfonamide

ChEMBL:

CHEMBL7162

DrugBank:

DB14060

ZINC:

ZINC000003791739

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).