BioLiP

PDB

BioLiP

PDB CCD ID:

CG4

Number of entries in BioLiP:

Chemical formula:

C28 H23 N5 O5

InChI:

InChI=1S/C28H23N5O5/c1-37-23-11-10-21(15-24(23)38-2)30-25-26-29-12-13-33(26)16-22(32-25)18-4-3-5-19(14-18)27(34)31-20-8-6-17(7-9-20)28(35)36/h3-16H,1-2H3,(H,30,32)(H,31,34)(H,35,36)

InChIKey:

VCLOZUGEZMWXFF-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ccc(Nc2nc(cn3ccnc23)c4cccc(c4)C(=O)Nc5ccc(cc5)C(O)=O)cc1OC
OpenEye OEToolkits 1.7.6	COc1ccc(cc1OC)Nc2c3nccn3cc(n2)c4cccc(c4)C(=O)Nc5ccc(cc5)C(=O)O
ACDLabs 12.01	O=C(O)c1ccc(cc1)NC(=O)c5cccc(c2nc(c3nccn3c2)Nc4ccc(OC)c(OC)c4)c5

Name:

4-[(3-{8-[(3,4-dimethoxyphenyl)amino]imidazo[1,2-a]pyrazin-6-yl}benzoyl)amino]benzoic acid

ChEMBL:

CHEMBL3264995

ZINC:

ZINC000098208741

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).