BioLiP

PDB

BioLiP

PDB CCD ID:

XI4

Number of entries in BioLiP:

Chemical formula:

C22 H21 F N4 O3

InChI:

InChI=1S/C22H21FN4O3/c1-3-14-6-7-18(29-12-19-25-26-22(28)27(19)2)21(20(14)23)30-17-9-13(11-24)8-16(10-17)15-4-5-15/h6-10,15H,3-5,12H2,1-2H3,(H,26,28)

InChIKey:

QHASOOWXXHEDDT-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCc1ccc(c(c1F)Oc2cc(cc(c2)C3CC3)C#N)OCC4=NNC(=O)N4C
ACDLabs 12.01	N#Cc1cc(cc(c1)C1CC1)Oc1c(OCC2=NNC(=O)N2C)ccc(CC)c1F
CACTVS 3.385	CCc1ccc(OCC2=NNC(=O)N2C)c(Oc3cc(cc(c3)C4CC4)C#N)c1F

Name:

3-cyclopropyl-5-{3-ethyl-2-fluoro-6-[(4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methoxy]phenoxy}benzonitrile

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).