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BioLiP Library

PDB CCD ID: 6V7
Number of entries in BioLiP: 6
Chemical formula: C21 H28 B N3 O5
InChI: InChI=1S/C21H28BN3O5/c1-13(2)12-18(22(29)30)24-21(28)19(14(3)26)25-20(27)17-11-7-10-16(23-17)15-8-5-4-6-9-15/h4-11,13-14,18-19,26,29-30H,12H2,1-3H3,(H,24,28)(H,25,27)/t14-,18-,19-/m0/s1
InChIKey: SJFBTAPEPRWNKH-JVPBZIDWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.5B(C(CC(C)C)NC(=O)C(C(C)O)NC(=O)c1cccc(n1)c2ccccc2)(O)O
CACTVS 3.385CC(C)C[CH](NC(=O)[CH](NC(=O)c1cccc(n1)c2ccccc2)[CH](C)O)B(O)O
CACTVS 3.385CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1cccc(n1)c2ccccc2)[C@H](C)O)B(O)O
OpenEye OEToolkits 2.0.5B([C@H](CC(C)C)NC(=O)[C@H]([C@H](C)O)NC(=O)c1cccc(n1)c2ccccc2)(O)O
Name:[(1~{R})-3-methyl-1-[[(2~{S},3~{S})-3-oxidanyl-2-[(6-phenylpyridin-2-yl)carbonylamino]butanoyl]amino]butyl]boronic acid
ZINC: ZINC000206676736
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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