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BioLiP

PDB CCD ID: HD5
Number of entries in BioLiP: 2
Chemical formula: C9 H10 B N O2 S
InChI: InChI=1S/C9H10BNO2S/c11-5-6-1-2-8-7(3-6)4-9(14-8)10(12)13/h1-4,12-13H,5,11H2
InChIKey: AMRAXCBFZWIMEQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NCc1ccc2sc(cc2c1)B(O)O
OpenEye OEToolkits 2.0.6B(c1cc2cc(ccc2s1)CN)(O)O
Name:[5-(aminomethyl)-1-benzothiophen-2-yl]boronic acid
ChEMBL: CHEMBL4466682
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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