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BioLiP

PDB CCD ID: UFY
Number of entries in BioLiP: 2
Chemical formula: C19 H25 B N4 O4
InChI: InChI=1S/C19H25BN4O4/c1-13(2)10-17(20(27)28)24-18(25)15(11-14-6-4-3-5-7-14)23-19(26)16-12-21-8-9-22-16/h3-9,12-13,15,17,27-28H,10-11H2,1-2H3,(H,23,26)(H,24,25)/t15-,17+/m1/s1
InChIKey: GXJABQQUPOEUTA-WBVHZDCISA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)C[CH](NC(=O)[CH](Cc1ccccc1)NC(=O)c2cnccn2)B(O)O
OpenEye OEToolkits 2.0.7B(C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)c2cnccn2)(O)O
CACTVS 3.385CC(C)C[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)c2cnccn2)B(O)O
OpenEye OEToolkits 2.0.7B([C@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)c2cnccn2)(O)O
ACDLabs 12.01c1cncc(n1)C(NC(Cc2ccccc2)C(=O)NC(CC(C)C)B(O)O)=O
Name:N-[(1R)-1-borono-3-methylbutyl]-Nalpha-(pyrazine-2-carbonyl)-D-phenylalaninamide
ChEMBL: CHEMBL4858320
ZINC: ZINC000169993369
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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