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BioLiP

PDB CCD ID: ZZE
Number of entries in BioLiP: 2
Chemical formula: C17 H18 N4 O2
InChI: InChI=1S/C17H18N4O2/c1-3-15-17(16(4-2)21(20-15)5-6-22)23-14-8-12(10-18)7-13(9-14)11-19/h7-9,22H,3-6H2,1-2H3
InChIKey: MCPUZZJBAHRIPO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04N#Cc2cc(Oc1c(nn(c1CC)CCO)CC)cc(C#N)c2
OpenEye OEToolkits 1.6.1CCc1c(c(n(n1)CCO)CC)Oc2cc(cc(c2)C#N)C#N
CACTVS 3.352CCc1nn(CCO)c(CC)c1Oc2cc(cc(c2)C#N)C#N
Name:5-{[3,5-diethyl-1-(2-hydroxyethyl)-1H-pyrazol-4-yl]oxy}benzene-1,3-dicarbonitrile
ChEMBL: CHEMBL571987
DrugBank: DB11649
ZINC: ZINC000001912267
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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