BioLiP

PDB

BioLiP

PDB CCD ID:

5WM

Number of entries in BioLiP:

Chemical formula:

C9 H10 N2 O4 S2

InChI:

InChI=1S/C9H10N2O4S2/c10-17(14,15)11-5-7-6-16(12,13)9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H2,10,14,15)

InChIKey:

KCPWPUJVAMOFBB-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	N[S](=O)(=O)NCC1=C[S](=O)(=O)c2ccccc12
OpenEye OEToolkits 2.0.4	c1ccc2c(c1)C(=CS2(=O)=O)CNS(=O)(=O)N

Name:

1,1-bis(oxidanylidene)-3-[(sulfamoylamino)methyl]-1-benzothiophene

ZINC:

ZINC000218523195

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).