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BioLiP

PDB CCD ID: X0H
Number of entries in BioLiP: 1
Chemical formula: C12 H11 N O3
InChI: InChI=1S/C12H11NO3/c1-16-12(15)7-8-6-11(14)13-10-5-3-2-4-9(8)10/h2-6H,7H2,1H3,(H,13,14)
InChIKey: KLDVSXHBYSMHNT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COC(=O)CC1=CC(=O)Nc2ccccc12
OpenEye OEToolkits 2.0.7COC(=O)CC1=CC(=O)Nc2c1cccc2
Name:methyl 2-(2-oxidanylidene-1~{H}-quinolin-4-yl)ethanoate
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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