BioLiP

PDB

BioLiP

PDB CCD ID:

X59

Number of entries in BioLiP:

Chemical formula:

C21 H21 N3 O4

InChI:

InChI=1S/C21H21N3O4/c1-13(2)28-16-8-9-19(27-3)17(10-16)23-20-12-22-11-18(24-20)14-4-6-15(7-5-14)21(25)26/h4-13H,1-3H3,(H,23,24)(H,25,26)

InChIKey:

YITHRAGTKVMJPO-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)Oc1ccc(c(c1)Nc2cncc(n2)c3ccc(cc3)C(=O)O)OC
CACTVS 3.385	COc1ccc(OC(C)C)cc1Nc2cncc(n2)c3ccc(cc3)C(O)=O

Name:

4-[6-[(2-methoxy-5-propan-2-yloxy-phenyl)amino]pyrazin-2-yl]benzoic acid

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).