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BioLiP

PDB CCD ID: JT6
Number of entries in BioLiP: 1
Chemical formula: C16 H14 N2 O3
InChI: InChI=1S/C16H14N2O3/c17-11-12-1-3-13(4-2-12)14-5-7-15(8-6-14)21-10-9-16(19)18-20/h1-8,20H,9-10H2,(H,18,19)
InChIKey: XZWFHJUEAVOHHG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341ONC(=O)CCOc1ccc(cc1)c2ccc(cc2)C#N
OpenEye OEToolkits 1.5.0c1cc(ccc1C#N)c2ccc(cc2)OCCC(=O)NO
ACDLabs 10.04N#Cc2ccc(c1ccc(OCCC(=O)NO)cc1)cc2
Name:3-[(4'-cyanobiphenyl-4-yl)oxy]-N-hydroxypropanamide
ChEMBL: CHEMBL38851
DrugBank: DB08030
ZINC: ZINC000000022419
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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