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BioLiP

PDB CCD ID: S07
Number of entries in BioLiP: 3
Chemical formula: C14 H19 N O3
InChI: InChI=1S/C14H19NO3/c1-11-3-4-13(12(2)9-11)18-10-14(16)15-5-7-17-8-6-15/h3-4,9H,5-8,10H2,1-2H3
InChIKey: SPKPARPPRVMDOW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1ccc(c(c1)C)OCC(=O)N2CCOCC2
CACTVS 3.385Cc1ccc(OCC(=O)N2CCOCC2)c(C)c1
Name:2-(2,4-dimethylphenoxy)-1-morpholin-4-yl-ethanone
ChEMBL: CHEMBL394091
ZINC: ZINC000000444937
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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