BioLiP

PDB

BioLiP

PDB CCD ID:

INM

Number of entries in BioLiP:

Chemical formula:

C10 H15 N3 O5 S3

InChI:

InChI=1S/C10H15N3O5S3/c1-18-4-2-3-13-6-8(11)7-5-9(20(12,14)15)19-10(7)21(13,16)17/h5-6H,2-4,11H2,1H3,(H2,12,14,15)

InChIKey:

JWGVKMKDRPFFRV-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	COCCCN1C=C(c2cc(sc2S1(=O)=O)S(=O)(=O)N)N
OpenEye OEToolkits 1.5.0	COCCC[N@]1C=C(c2cc(sc2S1(=O)=O)S(=O)(=O)N)N
CACTVS 3.341	COCCCN1C=C(N)c2cc(sc2[S]1(=O)=O)[S](N)(=O)=O
ACDLabs 10.04	O=S(=O)(N)c2sc1c(C(=CN(S1(=O)=O)CCCOC)N)c2

Name:

4-AMINO-6-[N-(3-METHOXYLPROPYL)-2H-THIENO[3,2-E][1,2]THIAZINE 1,1-DIOXIDE]-SULFONAMIDE;
AL-8520;
[2H-THIENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE;
4-AMINO-3,4-DIHYDRO-2-(3-METHOXYPROPYL)-;
1,1-DIOXIDE,(R)]

ZINC:

ZINC000100077413

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).