BioLiP

PDB

BioLiP

PDB CCD ID:

WAO

Number of entries in BioLiP:

Chemical formula:

C10 H9 Cl F N3 O

InChI:

InChI=1S/C10H9ClFN3O/c1-14-6-13-15(10(14)16)5-7-2-3-9(12)8(11)4-7/h2-4,6H,5H2,1H3

InChIKey:

XYJULHJUPZIRQX-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN1C=NN(Cc2ccc(F)c(Cl)c2)C1=O
ACDLabs 12.01	Fc1ccc(cc1Cl)CN1N=CN(C)C1=O
OpenEye OEToolkits 2.0.7	CN1C=NN(C1=O)Cc2ccc(c(c2)Cl)F

Name:

2-[(3-chloro-4-fluorophenyl)methyl]-4-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one

ZINC:

ZINC000195576655

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).