BioLiP

PDB

BioLiP

PDB CCD ID:

IUU

Number of entries in BioLiP:

Chemical formula:

C9 H7 Cl F N5 O2

InChI:

InChI=1S/C9H7ClFN5O2/c10-5-3-4(1-2-6(5)11)13-9(14-17)7-8(12)16-18-15-7/h1-3,17H,(H2,12,16)(H,13,14)

InChIKey:

HGXSLPIXNPASGZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1cc(c(cc1N/C(=N/O)/c2c(non2)N)Cl)F
CACTVS 3.385	Nc1nonc1C(Nc2ccc(F)c(Cl)c2)=NO
OpenEye OEToolkits 2.0.6	c1cc(c(cc1NC(=NO)c2c(non2)N)Cl)F
CACTVS 3.385	Nc1nonc1C(/Nc2ccc(F)c(Cl)c2)=N\O

Name:

4-Amino-N-(3-chloro-4-fluorophenyl)-N'-hydroxy-1,2,5-oxadiazole-3-carboxamidine

ChEMBL:

CHEMBL584991

ZINC:

ZINC000045319649

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).