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BioLiP

PDB CCD ID: 5BY
Number of entries in BioLiP: 6
Chemical formula: C28 H42 B N5 O9
InChI: InChI=1S/C28H42BN5O9/c1-21(2)17-25(29(39)40)31-28(38)24(18-22-7-4-3-5-8-22)30-26(35)10-6-9-23-19-34(33-32-23)11-12-41-13-14-42-15-16-43-20-27(36)37/h3-9,19,21,24-25,39-40H,10-18,20H2,1-2H3,(H,30,35)(H,31,38)(H,36,37)/b9-6+/t24-,25-/m0/s1
InChIKey: GVUUMFJCOIHUSH-QCRXNWCPSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C/C=C/c2cn(CCOCCOCCOCC(O)=O)nn2)B(O)O
OpenEye OEToolkits 1.9.2B([C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)C/C=C/c2cn(nn2)CCOCCOCCOCC(=O)O)(O)O
OpenEye OEToolkits 1.9.2B(C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)CC=Cc2cn(nn2)CCOCCOCCOCC(=O)O)(O)O
CACTVS 3.385CC(C)C[CH](NC(=O)[CH](Cc1ccccc1)NC(=O)CC=Cc2cn(CCOCCOCCOCC(O)=O)nn2)B(O)O
ACDLabs 12.01C(=O)(NC(Cc1ccccc1)C(NC(CC(C)C)B(O)O)=O)C[C@H]=[C@H]c2cn(CCOCCOCCOCC(O)=O)nn2
Name:{2-[2-(2-{4-[(1E)-4-{[(2S)-1-{[(1R)-1-(dihydroxyboranyl)-3-methylbutyl]amino}-1-oxo-3-phenylpropan-2-yl]amino}-4-oxobut-1-en-1-yl]-1H-1,2,3-triazol-1-yl}ethoxy)ethoxy]ethoxy}acetic acid
ZINC: ZINC000263620481
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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