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BioLiP

PDB CCD ID: NBF
Number of entries in BioLiP: 3
Chemical formula: C14 H16 B N O4
InChI: InChI=1S/C14H16BNO4/c1-2-20-12-8-7-10-5-3-4-6-11(10)13(12)14(17)16-9-15(18)19/h3-8,18-19H,2,9H2,1H3,(H,16,17)
InChIKey: VGXJNGVFESCMME-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CCOc1ccc2ccccc2c1C(=O)NCB(O)O
OpenEye OEToolkits 1.5.0B(CNC(=O)c1c2ccccc2ccc1OCC)(O)O
ACDLabs 10.04O=C(c1c2c(ccc1OCC)cccc2)NCB(O)O
Name:[(2-ETHOXY-1-NAPHTHOYL)AMINO]METHYLBORONIC ACID
ChEMBL: CHEMBL1234635
DrugBank: DB02841
ZINC: ZINC000169748477
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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