BioLiP

PDB

BioLiP

PDB CCD ID:

U32

Number of entries in BioLiP:

Chemical formula:

C12 H15 N3 O2 S2

InChI:

InChI=1S/C12H15N3O2S2/c1-8(2)11-7-14-12(18-11)15-9-3-5-10(6-4-9)19(13,16)17/h3-8H,1-2H3,(H,14,15)(H2,13,16,17)

InChIKey:

LPQUJAANWFHCJV-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	CC(C)c1sc(Nc2ccc(cc2)[S](N)(=O)=O)nc1
OpenEye OEToolkits 1.5.0	CC(C)c1cnc(s1)Nc2ccc(cc2)S(=O)(=O)N
ACDLabs 10.04	O=S(=O)(N)c2ccc(Nc1ncc(s1)C(C)C)cc2

Name:

4-[(5-ISOPROPYL-1,3-THIAZOL-2-YL)AMINO]BENZENESULFONAMIDE;
PNU-230032

DrugBank:

DB08673

ZINC:

ZINC000016051832

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).