SEQ2FUN

BioLiP

PDB CCD ID: FN3
Number of entries in BioLiP: 14
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+/m0/s1
InChIKey: GXJABQQUPOEUTA-DOTOQJQBSA-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
OpenEye OEToolkits 2.0.7B([C@@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c2cnccn2)(O)O
CACTVS 3.385CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c2cnccn2)B(O)O
Name:[(1S)-3-methyl-1-[[(2S)-3-phenyl-2-(pyrazin-2-ylcarbonylamino)propanoyl]amino]butyl]boronic acid
ChEMBL: CHEMBL524664
ZINC: ZINC000169897614
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).