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BioLiP

PDB CCD ID: 3LQ
Number of entries in BioLiP: 4
Chemical formula: C23 H17 N3 O4
InChI: InChI=1S/C23H17N3O4/c24-15-16-8-9-18-17(14-16)4-3-7-19(18)30-21-6-2-1-5-20(21)29-13-12-26-11-10-22(27)25-23(26)28/h1-11,14H,12-13H2,(H,25,27,28)
InChIKey: OGMGBCQZVDVHAE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01N#Cc1ccc4c(c1)cccc4Oc3ccccc3OCCN2C=CC(=O)NC2=O
OpenEye OEToolkits 1.9.2c1ccc(c(c1)OCCN2C=CC(=O)NC2=O)Oc3cccc4c3ccc(c4)C#N
CACTVS 3.385O=C1NC(=O)N(CCOc2ccccc2Oc3cccc4cc(ccc34)C#N)C=C1
Name:5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}naphthalene-2-carbonitrile
ChEMBL: CHEMBL3342984
ZINC: ZINC000219223500
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).
  • 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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