BioLiP

PDB

BioLiP

PDB CCD ID:

4VQ

Number of entries in BioLiP:

Chemical formula:

C21 H21 N3 O5

InChI:

InChI=1S/C21H21N3O5/c1-11-7-12(5-6-14(11)21(25)26)18-20(22)23-10-15(24-18)13-8-16(27-2)19(29-4)17(9-13)28-3/h5-10H,1-4H3,(H2,22,23)(H,25,26)

InChIKey:

AOAAZBKGFGSOFM-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.6.1	Cc1cc(ccc1C(=O)O)c2c(ncc(n2)c3cc(c(c(c3)OC)OC)OC)N
ACDLabs 10.04	O=C(O)c1ccc(cc1C)c2nc(cnc2N)c3cc(OC)c(OC)c(OC)c3
CACTVS 3.352	COc1cc(cc(OC)c1OC)c2cnc(N)c(n2)c3ccc(c(C)c3)C(O)=O

Name:

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

ChEMBL:

CHEMBL1230337

ZINC:

ZINC000058632788

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).