BioLiP

PDB

BioLiP

PDB CCD ID:

PTS

Number of entries in BioLiP:

Chemical formula:

C8 H12 N2 O4 S3

InChI:

InChI=1S/C8H12N2O4S3/c1-4-2-6(9)5-3-7(17(10,13)14)15-8(5)16(4,11)12/h3-4,6H,2,9H2,1H3,(H2,10,13,14)/t4-,6-/m0/s1

InChIKey:

HVURBRAECUMAHY-NJGYIYPDSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=S(=O)(c1sc2c(c1)C(N)CC(C)S2(=O)=O)N
OpenEye OEToolkits 1.5.0	C[C@H]1C[C@@H](c2cc(sc2S1(=O)=O)S(=O)(=O)N)N
CACTVS 3.341	C[CH]1C[CH](N)c2cc(sc2[S]1(=O)=O)[S](N)(=O)=O
OpenEye OEToolkits 1.5.0	CC1CC(c2cc(sc2S1(=O)=O)S(=O)(=O)N)N
CACTVS 3.341	C[C@H]1C[C@H](N)c2cc(sc2[S]1(=O)=O)[S](N)(=O)=O

Name:

(4S-TRANS)-4-(AMINO)-5,6-DIHYDRO-6-METHYL-4H-THIENO (2,3-B)THIOPYRAN-2-SULFONAMIDE-7,7-DIOXIDE

ChEMBL:

CHEMBL475

ZINC:

ZINC000006932783

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).