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BioLiP

PDB CCD ID: DE3
Number of entries in BioLiP: 6
Chemical formula: C12 H17 N O
InChI: InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3
InChIKey: MMOXZBCLCQITDF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(N(CC)CC)c1cccc(c1)C
CACTVS 3.370CCN(CC)C(=O)c1cccc(C)c1
OpenEye OEToolkits 1.7.0CCN(CC)C(=O)c1cccc(c1)C
Name:N,N-diethyl-3-methylbenzamide
ChEMBL: CHEMBL1453317
DrugBank: DB11282
ZINC: ZINC000000001291
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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