BioLiP

PDB

BioLiP

PDB CCD ID:

RP0

Number of entries in BioLiP:

Chemical formula:

C13 H10 Br N3 O4 S

InChI:

InChI=1S/C13H10BrN3O4S/c1-7-12(5-11(21-7)13(16)18)22(19,20)17-9-2-3-10(14)8(4-9)6-15/h2-5,17H,1H3,(H2,16,18)

InChIKey:

KCUXIGLONPMWPT-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1c(cc(o1)C(=O)N)S(=O)(=O)Nc2ccc(c(c2)C#N)Br
CACTVS 3.385	Cc1oc(cc1[S](=O)(=O)Nc2ccc(Br)c(c2)C#N)C(N)=O
ACDLabs 12.01	O=S(=O)(Nc1cc(C#N)c(Br)cc1)c1cc(oc1C)C(N)=O

Name:

4-[(4-bromo-3-cyanophenyl)sulfamoyl]-5-methylfuran-2-carboxamide

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).