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BioLiP Library

PDB CCD ID: DLK
Number of entries in BioLiP: 2
Chemical formula: C21 H21 N O3
InChI: InChI=1S/C21H21NO3/c1-14(22-17-10-6-7-11-20(17)25-2)21-18(23)12-16(13-19(21)24)15-8-4-3-5-9-15/h3-11,16,22H,12-13H2,1-2H3/b21-14-/t16-/m0/s1
InChIKey: VBDYUYVCODLQFF-AKGOGDBKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccccc1N[C](C)=[C@@]2C(=O)C[CH](CC2=O)c3ccccc3
OpenEye OEToolkits 2.0.6CC(=C1C(=O)CC(CC1=O)c2ccccc2)Nc3ccccc3OC
CACTVS 3.385COc1ccccc1N[C](C)=[C]2C(=O)C[CH](CC2=O)c3ccccc3
Name:2-{1-[(2-Methoxyphenyl)amino]ethylidene}-5-phenyl-1,3-cyclohexanedione
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)(download the PDF file).
  • 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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