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BioLiP Library

PDB CCD ID: XLB
Number of entries in BioLiP: 2
Chemical formula: C15 H12 B Cl O4
InChI: InChI=1S/C15H12BClO4/c17-14-9-13(16(20)21)7-6-11(14)5-4-10-2-1-3-12(8-10)15(18)19/h1-9,20-21H,(H,18,19)/b5-4+
InChIKey: ZEPBMSWEDHLTGZ-SNAWJCMRSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OB(O)c1ccc(/C=C/c2cccc(c2)C(O)=O)c(Cl)c1
ACDLabs 12.01c2c(cc(\C=C\c1c(cc(B(O)O)cc1)Cl)cc2)C(O)=O
CACTVS 3.385OB(O)c1ccc(C=Cc2cccc(c2)C(O)=O)c(Cl)c1
OpenEye OEToolkits 2.0.6B(c1ccc(c(c1)Cl)C=Cc2cccc(c2)C(=O)O)(O)O
OpenEye OEToolkits 2.0.6B(c1ccc(c(c1)Cl)/C=C/c2cccc(c2)C(=O)O)(O)O
Name:3-[(E)-2-(4-borono-2-chlorophenyl)ethenyl]benzoic acid
ChEMBL: CHEMBL4090439
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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