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BioLiP

PDB CCD ID: O50
Number of entries in BioLiP: 2
Chemical formula: C23 H20 N6 O
InChI: InChI=1S/C23H20N6O/c1-15-9-17(12-28-23(15)18-5-6-25-16(2)10-18)11-22(30)29-21-4-3-19(13-27-21)20-14-24-7-8-26-20/h3-10,12-14H,11H2,1-2H3,(H,27,29,30)
InChIKey: XXYGTCZJJLTAGH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(cnc1c2ccnc(c2)C)CC(=O)Nc3ccc(cn3)c4cnccn4
CACTVS 3.385Cc1cc(ccn1)c2ncc(CC(=O)Nc3ccc(cn3)c4cnccn4)cc2C
ACDLabs 12.01O=C(Nc1ccc(cn1)c1cnccn1)Cc1cc(C)c(nc1)c1ccnc(C)c1
Name:2-[(2P)-2',3-dimethyl[2,4'-bipyridin]-5-yl]-N-[(5P)-5-(pyrazin-2-yl)pyridin-2-yl]acetamide
ChEMBL: CHEMBL3188386
DrugBank: DB12561
ZINC: ZINC000095930187
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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