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BioLiP

PDB CCD ID: L71
Number of entries in BioLiP: 1
Chemical formula: C13 H16 N2 O2
InChI: InChI=1S/C13H16N2O2/c1-2-15-12(16)7-11(13(15)17)10-5-3-4-9(6-10)8-14/h3-6,11H,2,7-8,14H2,1H3/t11-/m0/s1
InChIKey: AJBOSGPUTQMKJM-NSHDSACASA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C2N(C(=O)CC2c1cccc(c1)CN)CC
OpenEye OEToolkits 1.7.6CCN1C(=O)CC(C1=O)c2cccc(c2)CN
CACTVS 3.385CCN1C(=O)C[C@H](C1=O)c2cccc(CN)c2
CACTVS 3.385CCN1C(=O)C[CH](C1=O)c2cccc(CN)c2
OpenEye OEToolkits 1.7.6CCN1C(=O)C[C@H](C1=O)c2cccc(c2)CN
Name:(3S)-3-[3-(aminomethyl)phenyl]-1-ethylpyrrolidine-2,5-dione
ZINC: ZINC000263620237
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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