BioLiP

PDB

BioLiP

PDB CCD ID:

ULJ

Number of entries in BioLiP:

Chemical formula:

C18 H17 Br F N5 O3

InChI:

InChI=1S/C18H17BrFN5O3/c1-27-12-5-6-15(28-2)14(8-12)22-18(26)16-17(21)25(24-23-16)9-10-3-4-11(19)7-13(10)20/h3-8H,9,21H2,1-2H3,(H,22,26)

InChIKey:

RAVNFJBKYUTEIC-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ccc(OC)c(NC(=O)c2nnn(Cc3ccc(Br)cc3F)c2N)c1
OpenEye OEToolkits 2.0.7	COc1ccc(c(c1)NC(=O)c2c(n(nn2)Cc3ccc(cc3F)Br)N)OC
ACDLabs 12.01	COc3ccc(OC)c(NC(=O)c2c(N)n(Cc1c(F)cc(cc1)Br)nn2)c3

Name:

5-amino-1-[(4-bromo-2-fluorophenyl)methyl]-N-(2,5-dimethoxyphenyl)-1H-1,2,3-triazole-4-carboxamide

ChEMBL:

CHEMBL1610544

ZINC:

ZINC000002689543

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).