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BioLiP

PDB CCD ID: BX6
Number of entries in BioLiP: 5
Chemical formula: C12 H18 B N O3 S
InChI: InChI=1S/C12H18BNO3S/c1-9(8-18)12(15)14-11(13(16)17)7-10-5-3-2-4-6-10/h2-6,9,11,16-18H,7-8H2,1H3,(H,14,15)/t9-,11+/m1/s1
InChIKey: FYDJFEUAPCQUQY-KOLCDFICSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6B([C@H](Cc1ccccc1)NC(=O)[C@H](C)CS)(O)O
CACTVS 3.385C[CH](CS)C(=O)N[CH](Cc1ccccc1)B(O)O
OpenEye OEToolkits 2.0.6B(C(Cc1ccccc1)NC(=O)C(C)CS)(O)O
CACTVS 3.385C[C@H](CS)C(=O)N[C@@H](Cc1ccccc1)B(O)O
Name:[(1R)-1-[[(2S)-2-methyl-3-sulfanyl-propanoyl]amino]-2-phenyl-ethyl]boronic acid
ChEMBL: CHEMBL4454286
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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