BioLiP

PDB

BioLiP

PDB CCD ID:

HQS

Number of entries in BioLiP:

Chemical formula:

C11 H12 Br F N6 O4 S2

InChI:

InChI=1S/C11H12BrFN6O4S2/c12-7-5-6(1-2-8(7)13)16-10(17-20)9-11(19-23-18-9)24-4-3-15-25(14,21)22/h1-2,5,15,20H,3-4H2,(H,16,17)(H2,14,21,22)

InChIKey:

WSIGGURFGMNQNZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	C(Sc2c(C(\Nc1ccc(F)c(c1)Br)=N\O)non2)CNS(N)(=O)=O
OpenEye OEToolkits 2.0.6	c1cc(c(cc1NC(=NO)c2c(non2)SCCNS(=O)(=O)N)Br)F
CACTVS 3.385	N[S](=O)(=O)NCCSc1nonc1C(Nc2ccc(F)c(Br)c2)=NO
OpenEye OEToolkits 2.0.6	c1cc(c(cc1N/C(=N\O)/c2c(non2)SCCNS(=O)(=O)N)Br)F
CACTVS 3.385	N[S](=O)(=O)NCCSc1nonc1/C(Nc2ccc(F)c(Br)c2)=N/O

Name:

N-(3-bromo-4-fluorophenyl)-N'-hydroxy-4-{[2-(sulfamoylamino)ethyl]sulfanyl}-1,2,5-oxadiazole-3-carboximidamide

ChEMBL:

CHEMBL4452336

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).