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BioLiP

PDB CCD ID: S0Z
Number of entries in BioLiP: 1
Chemical formula: C17 H16 B N O5
InChI: InChI=1S/C17H16BNO5/c1-23-17(21)15(11-5-3-2-4-6-11)19-16(20)12-7-8-13-10-24-18(22)14(13)9-12/h2-9,15,22H,10H2,1H3,(H,19,20)/t15-/m1/s1
InChIKey: QLGLQJGWGVNAIY-OAHLLOKOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COC(=O)[C@H](NC(=O)c1ccc2COB(O)c2c1)c3ccccc3
CACTVS 3.385COC(=O)[CH](NC(=O)c1ccc2COB(O)c2c1)c3ccccc3
OpenEye OEToolkits 2.0.7B1(c2cc(ccc2CO1)C(=O)N[C@H](c3ccccc3)C(=O)OC)O
OpenEye OEToolkits 2.0.7B1(c2cc(ccc2CO1)C(=O)NC(c3ccccc3)C(=O)OC)O
Name:methyl (R)-2-(1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborole-6-carboxamido)-2-phenylacetate;
methyl (2R)-2-[(1-oxidanyl-3H-2,1-benzoxaborol-6-yl)carbonylamino]-2-phenyl-ethanoate
ChEMBL: CHEMBL5093091
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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