SEQ2FUN

BioLiP

PDB CCD ID: BXU
Number of entries in BioLiP: 5
Chemical formula: C11 H15 B F N O3 S
InChI: InChI=1S/C11H15BFNO3S/c1-7(6-18)11(15)14-10(12(16)17)8-2-4-9(13)5-3-8/h2-5,7,10,16-18H,6H2,1H3,(H,14,15)/t7-,10-/m1/s1
InChIKey: CDDJMEDWZMPIRW-GMSGAONNSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6B(C(c1ccc(cc1)F)NC(=O)C(C)CS)(O)O
OpenEye OEToolkits 2.0.6B([C@@H](c1ccc(cc1)F)NC(=O)[C@H](C)CS)(O)O
CACTVS 3.385C[C@H](CS)C(=O)N[C@@H](B(O)O)c1ccc(F)cc1
CACTVS 3.385C[CH](CS)C(=O)N[CH](B(O)O)c1ccc(F)cc1
Name:[(S)-(4-fluorophenyl)-[[(2S)-2-methyl-3-sulfanyl-propanoyl]amino]methyl]boronic acid
ChEMBL: CHEMBL4545947
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).