BioLiP

PDB

BioLiP

PDB CCD ID:

S5B

Number of entries in BioLiP:

Chemical formula:

C25 H25 N3 O3

InChI:

InChI=1S/C25H25N3O3/c1-14-22(15(2)31-28-14)16-10-11-17-21(12-16)26-13-18(24(29)30)23(17)27-20-9-7-6-8-19(20)25(3,4)5/h6-13H,1-5H3,(H,26,27)(H,29,30)

InChIKey:

OWUQUQCSBQATFQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(O)c3cnc1cc(ccc1c3Nc2ccccc2C(C)(C)C)c4c(onc4C)C
OpenEye OEToolkits 1.9.2	Cc1c(c(on1)C)c2ccc3c(c2)ncc(c3Nc4ccccc4C(C)(C)C)C(=O)O
CACTVS 3.385	Cc1onc(C)c1c2ccc3c(Nc4ccccc4C(C)(C)C)c(cnc3c2)C(O)=O

Name:

4-[(2-tert-butylphenyl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-3-carboxylic acid

ChEMBL:

CHEMBL2017269

ZINC:

ZINC000084635698

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).