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BioLiP

PDB CCD ID: 7DQ
Number of entries in BioLiP: 1
Chemical formula: C20 H23 N5 O
InChI: InChI=1S/C20H23N5O/c1-15(2)17-5-3-16(4-6-17)13-20(26)25-11-9-24(10-12-25)19-8-7-18(14-21)22-23-19/h3-8,15H,9-13H2,1-2H3
InChIKey: LGWDVWIZDPGCFG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)c1ccc(CC(=O)N2CCN(CC2)c3ccc(nn3)C#N)cc1
OpenEye OEToolkits 2.0.6CC(C)c1ccc(cc1)CC(=O)N2CCN(CC2)c3ccc(nn3)C#N
ACDLabs 12.01c3(ccc(N2CCN(C(Cc1ccc(cc1)C(C)C)=O)CC2)nn3)C#N
Name:6-(4-{[4-(propan-2-yl)phenyl]acetyl}piperazin-1-yl)pyridazine-3-carbonitrile
ChEMBL: CHEMBL5077276
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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