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BioLiP

PDB CCD ID: HCH
Number of entries in BioLiP: 2
Chemical formula: C9 H8 B O5 S
InChI: InChI=1S/C9H8BO5S/c11-9(12)6-3-1-2-5-4-7(10(13,14)15)16-8(5)6/h1-4,13-15H,(H,11,12)/q-1
InChIKey: RPQQLQILJXVZRU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)c1cccc2cc(sc12)[B-](O)(O)O
OpenEye OEToolkits 2.0.6[B-](c1cc2cccc(c2s1)C(=O)O)(O)(O)O
Name:(7-carboxy-1-benzothiophen-2-yl)-tris(oxidanyl)boranuide
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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