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BioLiP

PDB CCD ID: 3OJ
Number of entries in BioLiP: 1
Chemical formula: C15 H9 B N2 O3
InChI: InChI=1S/C15H9BN2O3/c17-7-10-1-2-13(5-11(10)8-18)21-14-3-4-15-12(6-14)9-20-16(15)19/h1-6,19H,9H2
InChIKey: UBMGTTRDNUKZMT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370OB1OCc2cc(Oc3ccc(C#N)c(c3)C#N)ccc12
OpenEye OEToolkits 1.7.0B1(c2ccc(cc2CO1)Oc3ccc(c(c3)C#N)C#N)O
ACDLabs 12.01N#Cc3cc(Oc2cc1c(B(O)OC1)cc2)ccc3C#N
Name:4-[(1-hydroxy-1,3-dihydro-2,1-benzoxaborol-5-yl)oxy]benzene-1,2-dicarbonitrile
ChEMBL: CHEMBL4467344
DrugBank: DB16039
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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