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BioLiP

PDB CCD ID: 88P
Number of entries in BioLiP: 1
Chemical formula: C12 H15 N O3
InChI: InChI=1S/C12H15NO3/c1-3-16-12(15)11-8-5-4-6-9(14)10(8)7(2)13-11/h13H,3-6H2,1-2H3
InChIKey: QMQMLKBVJSOVCI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCOC(=O)c1c2c(c([nH]1)C)C(=O)CCC2
ACDLabs 12.01c21c(c(C(OCC)=O)nc1C)CCCC2=O
CACTVS 3.385CCOC(=O)c1[nH]c(C)c2C(=O)CCCc12
Name:ethyl 3-methyl-4-oxo-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate
ChEMBL: CHEMBL4089989
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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