BioLiP

PDB

BioLiP

PDB CCD ID:

Q2T

Number of entries in BioLiP:

Chemical formula:

C24 H28 N6 O2

InChI:

InChI=1S/C24H28N6O2/c1-3-4-9-32-20-13-19(14-25-15-20)24-28-27-23-17(2)26-21-6-5-18(12-22(21)30(23)24)16-29-7-10-31-11-8-29/h5-6,12-15H,3-4,7-11,16H2,1-2H3

InChIKey:

JJQZDOKXARNTKH-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O(c1cc(cnc1)c3nnc4c(nc2ccc(cc2n34)CN5CCOCC5)C)CCCC
OpenEye OEToolkits 1.7.6	CCCCOc1cc(cnc1)c2nnc3n2c4cc(ccc4nc3C)CN5CCOCC5
CACTVS 3.385	CCCCOc1cncc(c1)c2nnc3n2c4cc(CN5CCOCC5)ccc4nc3C

Name:

1-(5-butoxypyridin-3-yl)-4-methyl-8-(morpholin-4-ylmethyl)[1,2,4]triazolo[4,3-a]quinoxaline

ChEMBL:

CHEMBL3331521

ZINC:

ZINC000098209330

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).