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BioLiP Library

PDB CCD ID: AYR
Number of entries in BioLiP: 2
Chemical formula: C17 H19 N O3
InChI: InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+
InChIKey: MXXWOMGUGJBKIW-YPCIICBESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O=C(/C=C/C=C/c1ccc2OCOc2c1)N3CCCCC3
OpenEye OEToolkits 2.0.6c1cc2c(cc1/C=C/C=C/C(=O)N3CCCCC3)OCO2
CACTVS 3.385O=C(C=CC=Cc1ccc2OCOc2c1)N3CCCCC3
ACDLabs 12.01C(c2ccc1OCOc1c2)=[C@H]C=[C@H]C(N3CCCCC3)=O
OpenEye OEToolkits 2.0.6c1cc2c(cc1C=CC=CC(=O)N3CCCCC3)OCO2
Name:(2E,4E)-5-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)penta-2,4-dien-1-one
ChEMBL: CHEMBL43185
DrugBank: DB12582
ZINC: ZINC000001529772
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)(download the PDF file).
  • 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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