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BioLiP

PDB CCD ID: 5KL
Number of entries in BioLiP: 4
Chemical formula: C11 H13 N O2
InChI: InChI=1S/C11H13NO2/c1-12(2)8-7-11(14)9-5-3-4-6-10(9)13/h3-8,13H,1-2H3/b8-7+
InChIKey: SVBCOAAIOJDZNC-BQYQJAHWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CN(C)/C=C/C(=O)c1ccccc1O
CACTVS 3.385
OpenEye OEToolkits 1.9.2		CN(C)C=CC(=O)c1ccccc1O
ACDLabs 12.01CN(\C=C\C(=O)c1c(cccc1)O)C
CACTVS 3.385CN(C)\C=C\C(=O)c1ccccc1O
Name:(2E)-3-(dimethylamino)-1-(2-hydroxyphenyl)prop-2-en-1-one
ChEMBL: CHEMBL3819619
ZINC: ZINC000000169464
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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