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BioLiP

PDB CCD ID: 0EG
Number of entries in BioLiP: 1
Chemical formula: C17 H32 B N3 O6
InChI: InChI=1S/C17H32BN3O6/c1-10(2)13(18(25)26)20-14(22)12-8-7-9-21(12)15(23)11(3)19-16(24)27-17(4,5)6/h10-13,25-26H,7-9H2,1-6H3,(H,19,24)(H,20,22)/t11-,12-,13-/m0/s1
InChIKey: VWVBZPYREZAAER-AVGNSLFASA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CC(C)[CH](NC(=O)[CH]1CCCN1C(=O)[CH](C)NC(=O)OC(C)(C)C)B(O)O
ACDLabs 10.04O=C(NC(B(O)O)C(C)C)C1N(C(=O)C(NC(=O)OC(C)(C)C)C)CCC1
CACTVS 3.341CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)OC(C)(C)C)B(O)O
Name:N-(tert-butoxycarbonyl)-L-alanyl-N-[(1R)-1-(dihydroxyboranyl)-2-methylpropyl]-L-prolinamide;
N-tert-butyloxycarbonylalanylprolylvaline boronic acid
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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