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BioLiP

PDB CCD ID: OAV
Number of entries in BioLiP: 2
Chemical formula: C23 H24 N4 O2
InChI: InChI=1S/C23H24N4O2/c1-3-26(13-14-27-12-4-11-25-27)23(28)16-19-5-8-21(9-6-19)29-22-10-7-20(17-24)18(2)15-22/h4-12,15H,3,13-14,16H2,1-2H3
InChIKey: ABKHTUJKHPJZLS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCN(CCn1cccn1)C(=O)Cc2ccc(Oc3ccc(C#N)c(C)c3)cc2
OpenEye OEToolkits 2.0.7CCN(CCn1cccn1)C(=O)Cc2ccc(cc2)Oc3ccc(c(c3)C)C#N
ACDLabs 12.01c3(cc(Oc2ccc(CC(N(CC)CCn1cccn1)=O)cc2)ccc3C#N)C
Name:2-[4-(4-cyano-3-methylphenoxy)phenyl]-N-ethyl-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide
ChEMBL: CHEMBL4635874
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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