BioLiP

PDB

BioLiP

PDB CCD ID:

1SI

Number of entries in BioLiP:

Chemical formula:

C17 H12 F N3 O2 S

InChI:

InChI=1S/C17H12FN3O2S/c18-13-5-3-4-12(10-13)17(22)21-20-11-14-7-8-16(23-14)24-15-6-1-2-9-19-15/h1-11H,(H,21,22)/b20-11+

InChIKey:

VDKNIVFIPSLUFD-RGVLZGJSSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccnc(c1)Sc2ccc(o2)C=NNC(=O)c3cccc(c3)F
CACTVS 3.385	Fc1cccc(c1)C(=O)NN=Cc2oc(Sc3ccccn3)cc2
OpenEye OEToolkits 2.0.7	c1ccnc(c1)Sc2ccc(o2)/C=N/NC(=O)c3cccc(c3)F
CACTVS 3.385	Fc1cccc(c1)C(=O)N/N=C/c2oc(Sc3ccccn3)cc2

Name:

3-fluoranyl-~{N}-[(~{E})-(5-pyridin-2-ylsulfanylfuran-2-yl)methylideneamino]benzamide

ChEMBL:

CHEMBL4530754

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).