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BioLiP

PDB CCD ID: BJI
Number of entries in BioLiP: 1
Chemical formula: C11 H14 B N O5
InChI: InChI=1S/C11H14BNO5/c1-7(14)13-10(12(17)18)6-8-3-2-4-9(5-8)11(15)16/h2-5,10,17-18H,6H2,1H3,(H,13,14)(H,15,16)/t10-/m0/s1
InChIKey: OBZSRKUYUGJGIM-JTQLQIEISA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CC(=O)N[CH](Cc1cccc(c1)C(O)=O)B(O)O
OpenEye OEToolkits 1.5.0B(C(Cc1cccc(c1)C(=O)O)NC(=O)C)(O)O
CACTVS 3.341CC(=O)N[C@@H](Cc1cccc(c1)C(O)=O)B(O)O
OpenEye OEToolkits 1.5.0B([C@H](Cc1cccc(c1)C(=O)O)NC(=O)C)(O)O
ACDLabs 10.04O=C(O)c1cc(ccc1)CC(NC(=O)C)B(O)O
Name:1(R)-1-ACETAMIDO-2-(3-CARBOXYPHENYL)ETHYL BORONIC ACID
ChEMBL: CHEMBL1231367
DrugBank: DB02614
ZINC: ZINC000169748475
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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