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BioLiP

PDB CCD ID: 6YV
Number of entries in BioLiP: 2
Chemical formula: C9 H9 B O4
InChI: InChI=1S/C9H9BO4/c11-9(12)6-5-7-3-1-2-4-8(7)10(13)14/h1-6,13-14H,(H,11,12)/b6-5+
InChIKey: OPFDGNUJQALQFL-AATRIKPKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.5B(c1ccccc1C=CC(=O)O)(O)O
OpenEye OEToolkits 2.0.5B(c1ccccc1/C=C/C(=O)O)(O)O
CACTVS 3.385OB(O)c1ccccc1C=CC(O)=O
CACTVS 3.385OB(O)c1ccccc1\C=C\C(O)=O
Name:(~{E})-3-[2-(dihydroxyboranyl)phenyl]prop-2-enoic acid
ZINC: ZINC000169747029
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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