BioLiP

PDB

BioLiP

PDB CCD ID:

H4V

Number of entries in BioLiP:

Chemical formula:

C14 H13 I N4 O6 S

InChI:

InChI=1S/C14H13IN4O6S/c1-24-11-7-10(15)16-13(17-11)18-14(21)19-26(22,23)9-6-4-3-5-8(9)12(20)25-2/h3-7H,1-2H3,(H2,16,17,18,19,21)

InChIKey:

BVAUTKRGQQEKQM-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COC(=O)c1ccccc1[S](=O)(=O)NC(=O)Nc2nc(I)cc(OC)n2
OpenEye OEToolkits 2.0.6	COc1cc(nc(n1)NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC)I
ACDLabs 12.01	Ic1cc(nc(n1)NC(=O)NS(=O)(c2ccccc2C(OC)=O)=O)OC

Name:

methyl 2-{[(4-iodo-6-methoxypyrimidin-2-yl)carbamoyl]sulfamoyl}benzoate

ChEMBL:

CHEMBL2312867

ZINC:

ZINC000095595329

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).