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BioLiP

PDB CCD ID: HJ9
Number of entries in BioLiP: 2
Chemical formula: C23 H21 B N4 O5
InChI: InChI=1S/C23H21BN4O5/c1-28(2)23(30)15-4-13(8-25-9-15)14-5-18-19(11-27-22(18)26-10-14)17-6-16(12-29)20(24(31)32)7-21(17)33-3/h4-12,31-32H,1-3H3,(H,26,27)
InChIKey: MFUWKLKLGDWHFU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7B(c1cc(c(cc1C=O)c2c[nH]c3c2cc(cn3)c4cc(cnc4)C(=O)N(C)C)OC)(O)O
CACTVS 3.385COc1cc(B(O)O)c(C=O)cc1c2c[nH]c3ncc(cc23)c4cncc(c4)C(=O)N(C)C
Name:[4-[5-[5-(dimethylcarbamoyl)pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methanoyl-5-methoxy-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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