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BioLiP Library

PDB CCD ID: 8G2
Number of entries in BioLiP: 3
Chemical formula: C9 H12 N O2
InChI: InChI=1S/C9H11NO2/c1-12-9(11)8-4-2-7(6-10)3-5-8/h2-5H,6,10H2,1H3/p+1
InChIKey: AQBJGAUQEJFPKZ-UHFFFAOYSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6COC(=O)c1ccc(cc1)C[NH3+]
CACTVS 3.385COC(=O)c1ccc(C[NH3+])cc1
Name:(4-methoxycarbonylphenyl)methylazanium
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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