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BioLiP

PDB CCD ID: WBI
Number of entries in BioLiP: 1
Chemical formula: C22 H22 N4 O2
InChI: InChI=1S/C22H22N4O2/c27-21(17-4-6-19(7-5-17)26-12-2-1-3-13-26)25-20-14-18(15-24-22(20)28)16-8-10-23-11-9-16/h4-11,14-15H,1-3,12-13H2,(H,24,28)(H,25,27)
InChIKey: ABBVAIMDGQMDHS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O=C1NC=C(C=C1NC(=O)c2ccc(cc2)N3CCCCC3)c4ccncc4
ACDLabs 12.01O=C2NC=C(c1ccncc1)C=C2NC(=O)c3ccc(cc3)N4CCCCC4
OpenEye OEToolkits 1.7.6c1cc(ccc1C(=O)NC2=CC(=CNC2=O)c3ccncc3)N4CCCCC4
Name:N-(6-oxo-1,6-dihydro-3,4'-bipyridin-5-yl)-4-(piperidin-1-yl)benzamide
ChEMBL: CHEMBL1765097
ZINC: ZINC000071316565
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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