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BioLiP

PDB CCD ID: VRF
Number of entries in BioLiP: 1
Chemical formula: C23 H20 N2 O3
InChI: InChI=1S/C23H20N2O3/c1-3-23(26)25(2)13-14-27-21-8-4-5-9-22(21)28-20-10-6-7-18-15-17(16-24)11-12-19(18)20/h3-12,15H,1,13-14H2,2H3
InChIKey: WLNNVBKTQQOUDW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN(CCOc1ccccc1Oc2cccc3c2ccc(c3)C#N)C(=O)C=C
ACDLabs 12.01C=CC(=O)N(C)CCOc1ccccc1Oc1cccc2cc(C#N)ccc21
CACTVS 3.385CN(CCOc1ccccc1Oc2cccc3cc(ccc23)C#N)C(=O)C=C
Name:N-(2-{2-[(6-cyanonaphthalen-1-yl)oxy]phenoxy}ethyl)-N-methylprop-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)(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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