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BioLiP

PDB CCD ID: U0G
Number of entries in BioLiP: 1
Chemical formula: C18 H20 N2 O3
InChI: InChI=1S/C18H20N2O3/c1-22-17-10-15(11-19)18(23-2)9-13(17)7-8-20-12-14-5-3-4-6-16(14)21/h3-6,9-10,20-21H,7-8,12H2,1-2H3
InChIKey: VWEDZTZAXHMZIL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1cc(c(cc1C#N)OC)CCNCc2ccccc2O
ACDLabs 12.01COc2c(cc(c(CCNCc1c(cccc1)O)c2)OC)C#N
CACTVS 3.385COc1cc(C#N)c(OC)cc1CCNCc2ccccc2O
Name:4-(2-{[(2-hydroxyphenyl)methyl]amino}ethyl)-2,5-dimethoxybenzonitrile
ChEMBL: CHEMBL5184791
DrugBank: DB13948
ZINC: ZINC000098210306
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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