BioLiP

PDB

BioLiP

PDB CCD ID:

OL2

Number of entries in BioLiP:

Chemical formula:

C22 H23 N3 O6

InChI:

InChI=1S/C22H23N3O6/c1-5-31-16-8-12(6-7-14(16)22(26)27)19-21(23)24-11-15(25-19)13-9-17(28-2)20(30-4)18(10-13)29-3/h6-11H,5H2,1-4H3,(H2,23,24)(H,26,27)

InChIKey:

MVWFAKKKMGICFP-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.352	CCOc1cc(ccc1C(O)=O)c2nc(cnc2N)c3cc(OC)c(OC)c(OC)c3
ACDLabs 10.04	O=C(O)c1ccc(cc1OCC)c2nc(cnc2N)c3cc(OC)c(OC)c(OC)c3
OpenEye OEToolkits 1.6.1	CCOc1cc(ccc1C(=O)O)c2c(ncc(n2)c3cc(c(c(c3)OC)OC)OC)N

Name:

4-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl]-2-ethoxybenzoic acid

ChEMBL:

CHEMBL1234980

ZINC:

ZINC000058655521

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).