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BioLiP

PDB CCD ID: A1IJM
Number of entries in BioLiP: 2
Chemical formula: C14 H16 N2 O4
InChI: InChI=1S/C14H16N2O4/c1-15-13(18)8-20-10-4-2-9(3-5-10)11-6-7-12(17)16-14(11)19/h2-5,11H,6-8H2,1H3,(H,15,18)(H,16,17,19)/t11-/m1/s1
InChIKey: XHRWBMHYHBGQDM-LLVKDONJSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CNC(=O)COc1ccc(cc1)[CH]2CCC(=O)NC2=O
OpenEye OEToolkits 2.0.7CNC(=O)COc1ccc(cc1)C2CCC(=O)NC2=O
CACTVS 3.385
OpenEye OEToolkits 2.0.7		CNC(=O)COc1ccc(cc1)[C@H]2CCC(=O)NC2=O
Name:2-[4-[(3~{R})-2,6-bis(oxidanylidene)piperidin-3-yl]phenoxy]-~{N}-methyl-ethanamide
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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