BioLiP

PDB

BioLiP

PDB CCD ID:

C75

Number of entries in BioLiP:

Chemical formula:

C15 H13 N3 O4 S2

InChI:

InChI=1S/C15H13N3O4S2/c1-17-24(20,21)11-5-2-9(3-6-11)12-7-4-10(22-12)8-13-14(19)18-15(16)23-13/h2-8,17H,1H3,(H2,16,18,19)/b13-8-

InChIKey:

FJJJERLTHDXEPT-JYRVWZFOSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C1C(\SC(=[N@H])N1)=C\c3oc(c2ccc(cc2)S(=O)(=O)NC)cc3
CACTVS 3.341	CN[S](=O)(=O)c1ccc(cc1)c2oc(cc2)\C=C3/SC(=N)NC3=O
OpenEye OEToolkits 1.5.0	[H]N=C1NC(=O)C(=Cc2ccc(o2)c3ccc(cc3)S(=O)(=O)NC)S1
OpenEye OEToolkits 1.5.0	[H]/N=C/1\NC(=O)/C(=C/c2ccc(o2)c3ccc(cc3)S(=O)(=O)NC)/S1
CACTVS 3.341	CN[S](=O)(=O)c1ccc(cc1)c2oc(cc2)C=C3SC(=N)NC3=O

Name:

4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]-2-FURYL}-N-METHYLBENZENESULFONAMIDE

ChEMBL:

CHEMBL233553

DrugBank:

DB07533

ZINC:

ZINC000014963227

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).