BioLiP

PDB

BioLiP

PDB CCD ID:

6R5

Number of entries in BioLiP:

Chemical formula:

C12 H14 N4 O7 S2

InChI:

InChI=1S/C12H14N4O7S2/c1-6-8(7(5-24-6)9(17)22-3)25(20,21)14-10(18)16-12(19)15(2)11(13-16)23-4/h5H,1-4H3,(H,14,18)

InChIKey:

XSKZXGDFSCCXQX-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.5	Cc1c(c(cs1)C(=O)OC)S(=O)(=O)NC(=O)N2C(=O)N(C(=N2)OC)C
CACTVS 3.385	COC(=O)c1csc(C)c1[S](=O)(=O)NC(=O)N2N=C(OC)N(C)C2=O

Name:

methyl 4-[(3-methoxy-4-methyl-5-oxidanylidene-1,2,4-triazol-1-yl)carbonylsulfamoyl]-5-methyl-thiophene-3-carboxylate

ZINC:

ZINC000038362799

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).