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BioLiP

PDB CCD ID: CWV
Number of entries in BioLiP: 1
Chemical formula: C15 H13 B N2 O2
InChI: InChI=1S/C15H13BN2O2/c17-15-14-5-4-11(8-12(14)6-7-18-15)10-2-1-3-13(9-10)16(19)20/h1-9,19-20H,(H2,17,18)
InChIKey: CCUGLTODPQTEBR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6B(c1cccc(c1)c2ccc3c(c2)ccnc3N)(O)O
CACTVS 3.385Nc1nccc2cc(ccc12)c3cccc(c3)B(O)O
ACDLabs 12.01B(O)(O)c3cccc(c2cc1ccnc(N)c1cc2)c3
Name:[3-(1-aminoisoquinolin-6-yl)phenyl]boronic acid
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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