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BioLiP

PDB CCD ID: A1D59
Number of entries in BioLiP: 1
Chemical formula: C24 H24 N4 O2
InChI: InChI=1S/C24H24N4O2/c29-21-10-14-28(15-11-21)23-17-20(9-13-26-23)19-8-12-25-22(16-19)27-24(30)7-6-18-4-2-1-3-5-18/h1-9,12-13,16-17,21,29H,10-11,14-15H2,(H,25,27,30)
InChIKey: LLCXZJGKTNDVLE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)C=CC(=O)Nc2cc(ccn2)c3ccnc(c3)N4CCC(CC4)O
OpenEye OEToolkits 2.0.7c1ccc(cc1)/C=C/C(=O)Nc2cc(ccn2)c3ccnc(c3)N4CCC(CC4)O
CACTVS 3.385OC1CCN(CC1)c2cc(ccn2)c3ccnc(NC(=O)C=Cc4ccccc4)c3
CACTVS 3.385OC1CCN(CC1)c2cc(ccn2)c3ccnc(NC(=O)/C=C/c4ccccc4)c3
Name:(~{E})-~{N}-[4-[2-(4-oxidanylpiperidin-1-yl)pyridin-4-yl]pyridin-2-yl]-3-phenyl-prop-2-enamide
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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