BioLiP

PDB

BioLiP

PDB CCD ID:

TGE

Number of entries in BioLiP:

Chemical formula:

C24 H32 N6 O4

InChI:

InChI=1S/C24H32N6O4/c1-3-11-33-14-10-30-21-15-19(18-4-5-22(32-2)27-16-18)26-17-20(21)28-23(24(30)31)25-6-7-29-8-12-34-13-9-29/h4-5,15-17H,3,6-14H2,1-2H3,(H,25,28)

InChIKey:

OFRWMWHKNKWEHT-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.2	CCCOCCN1c2cc(ncc2N=C(C1=O)NCCN3CCOCC3)c4ccc(nc4)OC
ACDLabs 12.01	O=C2N(c3cc(ncc3N=C2NCCN1CCOCC1)c4ccc(OC)nc4)CCOCCC
CACTVS 3.370	CCCOCCN1C(=O)C(=Nc2cnc(cc12)c3ccc(OC)nc3)NCCN4CCOCC4

Name:

7-(6-methoxypyridin-3-yl)-3-{[2-(morpholin-4-yl)ethyl]amino}-1-(2-propoxyethyl)pyrido[3,4-b]pyrazin-2(1H)-one

ChEMBL:

CHEMBL551052

ZINC:

ZINC000043025379

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).