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BioLiP Library

PDB CCD ID: XBS
Number of entries in BioLiP: 2
Chemical formula: C15 H13 B O4
InChI: InChI=1S/C15H13BO4/c17-15(18)13-3-1-2-12(10-13)5-4-11-6-8-14(9-7-11)16(19)20/h1-10,19-20H,(H,17,18)/b5-4+
InChIKey: YDRUKHFGOZJRHC-SNAWJCMRSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OB(O)c1ccc(/C=C/c2cccc(c2)C(O)=O)cc1
OpenEye OEToolkits 2.0.6B(c1ccc(cc1)/C=C/c2cccc(c2)C(=O)O)(O)O
CACTVS 3.385OB(O)c1ccc(C=Cc2cccc(c2)C(O)=O)cc1
ACDLabs 12.01c2c(cc(\C=C\c1ccc(B(O)O)cc1)cc2)C(O)=O
OpenEye OEToolkits 2.0.6B(c1ccc(cc1)C=Cc2cccc(c2)C(=O)O)(O)O
Name:3-[(E)-2-(4-boronophenyl)ethenyl]benzoic acid
ChEMBL: CHEMBL4082603
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)(download the PDF file).
  • 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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