BioLiP

PDB

BioLiP

PDB CCD ID:

NR2

Number of entries in BioLiP:

Chemical formula:

C14 H15 N3 O5 S2

InChI:

InChI=1S/C14H15N3O5S2/c1-10-2-6-13(7-3-10)24(21,22)17-14(18)16-11-4-8-12(9-5-11)23(15,19)20/h2-9H,1H3,(H2,15,19,20)(H2,16,17,18)

InChIKey:

HDCXQTPVTAIPNZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=S(=O)(c1ccc(cc1)C)NC(=O)Nc2ccc(cc2)S(=O)(=O)N
CACTVS 3.341	Cc1ccc(cc1)[S](=O)(=O)NC(=O)Nc2ccc(cc2)[S](N)(=O)=O
OpenEye OEToolkits 1.5.0	Cc1ccc(cc1)S(=O)(=O)NC(=O)Nc2ccc(cc2)S(=O)(=O)N

Name:

N-({[4-(AMINOSULFONYL)PHENYL]AMINO}CARBONYL)-4-METHYLBENZENESULFONAMIDE

ChEMBL:

CHEMBL78755

DrugBank:

DB08301

ZINC:

ZINC000026474822

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).