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BioLiP

PDB CCD ID: UOM
Number of entries in BioLiP: 1
Chemical formula: C21 H24 N4 O
InChI: InChI=1S/C21H24N4O/c1-16(2)19-6-3-17(4-7-19)13-21(26)25-11-9-24(10-12-25)20-8-5-18(14-22)15-23-20/h3-8,15-16H,9-13H2,1-2H3
InChIKey: KJRSRHAWEMYUSP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)c1ccc(CC(=O)N2CCN(CC2)c3ccc(cn3)C#N)cc1
ACDLabs 12.01CC(C)c1ccc(cc1)CC(=O)N3CCN(c2ccc(cn2)C#N)CC3
OpenEye OEToolkits 2.0.7CC(C)c1ccc(cc1)CC(=O)N2CCN(CC2)c3ccc(cn3)C#N
Name:6-(4-{[4-(propan-2-yl)phenyl]acetyl}piperazin-1-yl)pyridine-3-carbonitrile
ChEMBL: CHEMBL5078248
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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