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BioLiP

PDB CCD ID: U2Y
Number of entries in BioLiP: 4
Chemical formula: C10 H14 B N O3
InChI: InChI=1S/C10H14BNO3/c1-3-12(2)10(13)8-4-6-9(7-5-8)11(14)15/h4-7,14-15H,3H2,1-2H3
InChIKey: AWXVNEUNYSIXAD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01N(C)(CC)C(=O)c1ccc(B(O)O)cc1
CACTVS 3.385CCN(C)C(=O)c1ccc(cc1)B(O)O
OpenEye OEToolkits 2.0.7B(c1ccc(cc1)C(=O)N(C)CC)(O)O
Name:{4-[ethyl(methyl)carbamoyl]phenyl}boronic acid
ZINC: ZINC000169745514
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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