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BioLiP

PDB CCD ID: VWB
Number of entries in BioLiP: 1
Chemical formula: C24 H22 N2 O3
InChI: InChI=1S/C24H22N2O3/c25-17-18-10-11-20-19(16-18)6-5-9-21(20)29-23-8-2-1-7-22(23)28-15-12-24(27)26-13-3-4-14-26/h1-2,5-11,16H,3-4,12-15H2
InChIKey: UTKNCYCOFRHJAD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(c(c1)OCCC(=O)N2CCCC2)Oc3cccc4c3ccc(c4)C#N
CACTVS 3.385O=C(CCOc1ccccc1Oc2cccc3cc(ccc23)C#N)N4CCCC4
ACDLabs 12.01O=C(CCOc1ccccc1Oc1cccc2cc(C#N)ccc21)N1CCCC1
Name:5-{2-[3-oxo-3-(pyrrolidin-1-yl)propoxy]phenoxy}naphthalene-2-carbonitrile
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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