BioLiP

PDB

BioLiP

PDB CCD ID:

XKG

Number of entries in BioLiP:

Chemical formula:

C24 H27 N3 O3

InChI:

InChI=1S/C24H27N3O3/c1-14-9-15(2)23(16(3)10-14)25-22-13-19-18-12-21(30-6)20(29-5)11-17(18)7-8-27(19)24(28)26(22)4/h9-13H,7-8H2,1-6H3/b25-22+

InChIKey:

MCMSJVMUSBZUCN-YYDJUVGSSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Cc1cc(c(c(c1)C)\N=C4/C=C3c2c(cc(c(c2)OC)OC)CCN3C(=O)N4C)C
CACTVS 3.385	COc1cc2CCN3C(=O)N(C)C(C=C3c2cc1OC)=Nc4c(C)cc(C)cc4C
OpenEye OEToolkits 2.0.7	Cc1cc(c(c(c1)C)/N=C/2\C=C3c4cc(c(cc4CCN3C(=O)N2C)OC)OC)C
OpenEye OEToolkits 2.0.7	Cc1cc(c(c(c1)C)N=C2C=C3c4cc(c(cc4CCN3C(=O)N2C)OC)OC)C

Name:

(2E)-9,10-dimethoxy-3-methyl-2-[(2,4,6-trimethylphenyl)imino]-2,3,6,7-tetrahydro-4H-pyrimido[6,1-a]isoquinolin-4-one;
Trequinsin

ChEMBL:

CHEMBL285913

ZINC:

ZINC000100001979

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).