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BioLiP

PDB CCD ID: CVB
Number of entries in BioLiP: 2
Chemical formula: C9 H9 B O4
InChI: InChI=1S/C9H9BO4/c11-9(12)6-3-7-1-4-8(5-2-7)10(13)14/h1-6,13-14H,(H,11,12)/b6-3+
InChIKey: IEMLKNHGGSYOMP-ZZXKWVIFSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(O)\C=C\c1ccc(B(O)O)cc1
CACTVS 3.341OB(O)c1ccc(C=CC(O)=O)cc1
OpenEye OEToolkits 1.5.0B(c1ccc(cc1)\C=C\C(=O)O)(O)O
CACTVS 3.341OB(O)c1ccc(\C=C\C(O)=O)cc1
OpenEye OEToolkits 1.5.0B(c1ccc(cc1)C=CC(=O)O)(O)O
Name:4-(CARBOXYVIN-2-YL)PHENYLBORONIC ACID
ChEMBL: CHEMBL139928
DrugBank: DB02503
ZINC: ZINC000169745114
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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