BioLiP

PDB

BioLiP

PDB CCD ID:

6FJ

Number of entries in BioLiP:

Chemical formula:

C21 H17 F N4 O5

InChI:

InChI=1S/C21H17FN4O5/c1-25(11-12-5-4-8-31-12)20(29)14-9-13(17(27)10-18(14)28)19-23-24-21(30)26(19)16-7-3-2-6-15(16)22/h2-10,27-28H,11H2,1H3,(H,24,30)

InChIKey:

PAVRUOXGJYRCJO-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c1cccc(c1N4C(c3c(cc(O)c(C(=O)N(Cc2ccco2)C)c3)O)=NNC4=O)F
OpenEye OEToolkits 2.0.4	CN(Cc1ccco1)C(=O)c2cc(c(cc2O)O)C3=NNC(=O)N3c4ccccc4F
CACTVS 3.385	CN(Cc1occc1)C(=O)c2cc(c(O)cc2O)C3=NNC(=O)N3c4ccccc4F

Name:

5-[4-(2-fluorophenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]-N-[(furan-2-yl)methyl]-2,4-dihydroxy-N-methylbenzamide

ChEMBL:

CHEMBL3943099

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).