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BioLiP

PDB CCD ID: 3QK
Number of entries in BioLiP: 1
Chemical formula: C8 H20 B O3
InChI: InChI=1S/C8H20BO3/c1-2-3-4-5-6-7-8-9(10,11)12/h10-12H,2-8H2,1H3/q-1
InChIKey: UFILDBLRNSLDDP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCCCCCC[B-](O)(O)O
OpenEye OEToolkits 1.9.2[B-](CCCCCCCC)(O)(O)O
ACDLabs 12.01O[B-](O)(O)CCCCCCCC
Name:trihydroxy(octyl)borate(1-)
ZINC: ZINC000219048866
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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