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BioLiP Library

PDB CCD ID: JZO
Number of entries in BioLiP: 5
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:
SoftwareSMILES
CACTVS 3.352COCc1cccc(c1)C2=C(N(C)N(C)C2=O)c3ccc4nccnc4c3
ACDLabs 11.02O=C3C(=C(c1ccc2nccnc2c1)N(N3C)C)c4cccc(c4)COC
OpenEye OEToolkits 1.7.0CN1C(=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, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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