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BioLiP

PDB CCD ID: 9UQ
Number of entries in BioLiP: 1
Chemical formula: C13 H16 N2 O2
InChI: InChI=1S/C13H16N2O2/c1-2-13(8-7-11(16)15-12(13)17)9-3-5-10(14)6-4-9/h3-6H,2,7-8,14H2,1H3,(H,15,16,17)/t13-/m1/s1
InChIKey: ROBVIMPUHSLWNV-CYBMUJFWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC[C]1(CCC(=O)NC1=O)c2ccc(N)cc2
OpenEye OEToolkits 2.0.6CC[C@@]1(CCC(=O)NC1=O)c2ccc(cc2)N
CACTVS 3.385CC[C@@]1(CCC(=O)NC1=O)c2ccc(N)cc2
OpenEye OEToolkits 2.0.6CCC1(CCC(=O)NC1=O)c2ccc(cc2)N
Name:(3~{R})-3-(4-aminophenyl)-3-ethyl-piperidine-2,6-dione
ChEMBL: CHEMBL2051951
ZINC: ZINC000001530856
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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