BioLiP

PDB

BioLiP

PDB CCD ID:

UTH

Number of entries in BioLiP:

Chemical formula:

C24 H24 N4 O3

InChI:

InChI=1S/C24H24N4O3/c1-13-20(14(2)31-28-13)19-11-10-15-21(16(23(29)30)12-25-22(15)27-19)26-18-9-7-6-8-17(18)24(3,4)5/h6-12H,1-5H3,(H,29,30)(H,25,26,27)

InChIKey:

PTXRSHPWCLHNBN-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1onc(C)c1c2ccc3c(Nc4ccccc4C(C)(C)C)c(cnc3n2)C(O)=O
ACDLabs 12.01	O=C(O)c4c(Nc1ccccc1C(C)(C)C)c3c(nc(c2c(onc2C)C)cc3)nc4
OpenEye OEToolkits 1.9.2	Cc1c(c(on1)C)c2ccc3c(c(cnc3n2)C(=O)O)Nc4ccccc4C(C)(C)C

Name:

4-((2-(TERT-BUTYL)PHENYL)AMINO)-7-(3,5-dimethylisoxazol-4-yl)-1,8-naphthyridine-3-carboxylic acid

ZINC:

ZINC000098209511

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).