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BioLiP

PDB CCD ID: H9E
Number of entries in BioLiP: 2
Chemical formula: C9 H9 B Br O3 S
InChI: InChI=1S/C9H9BBrO3S/c11-5-6-1-2-8-7(3-6)4-9(15-8)10(12,13)14/h1-4,12-14H,5H2/q-1
InChIKey: YBCAXTUNRJBXIK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O[B-](O)(O)c1sc2ccc(CBr)cc2c1
OpenEye OEToolkits 2.0.7[B-](c1cc2cc(ccc2s1)CBr)(O)(O)O
Name:[5-(bromomethyl)-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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