BioLiP

PDB

BioLiP

PDB CCD ID:

JZO

Number of entries in BioLiP:

Chemical formula:

C21 H20 N4 O2

InChI:

InChI=1S/C21H20N4O2/c1-24-20(16-7-8-17-18(12-16)23-10-9-22-17)19(21(26)25(24)2)15-6-4-5-14(11-15)13-27-3/h4-12H,13H2,1-3H3

InChIKey:

OWJLLMXRMBEWIM-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.352	COCc1cccc(c1)C2=C(N(C)N(C)C2=O)c3ccc4nccnc4c3
ACDLabs 11.02	O=C3C(=C(c1ccc2nccnc2c1)N(N3C)C)c4cccc(c4)COC
OpenEye OEToolkits 1.7.0	CN1C(=C(C(=O)N1C)c2cccc(c2)COC)c3ccc4c(c3)nccn4

Name:

4-[3-(methoxymethyl)phenyl]-1,2-dimethyl-5-quinoxalin-6-yl-1,2-dihydro-3H-pyrazol-3-one

ChEMBL:

CHEMBL606919

ZINC:

ZINC000044460338

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).