SEQ2FUN

BioLiP

PDB CCD ID: 0ZX
Number of entries in BioLiP: 1
Chemical formula: C22 H45 B N4 O6
InChI: InChI=1S/C22H45BN4O6/c1-9-31-23(32-10-2)17(13-11-12-14-24)26-20(29)18(15(3)4)27-19(28)16(5)25-21(30)33-22(6,7)8/h15-18H,9-14,24H2,1-8H3,(H,25,30)(H,26,29)(H,27,28)/t16-,17-,18-/m0/s1
InChIKey: GIVAJOGGLRHKIW-BZSNNMDCSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(OC(C)(C)C)NC(C(=O)NC(C(=O)NC(B(OCC)OCC)CCCCN)C(C)C)C
CACTVS 3.352CCOB(OCC)[C@@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(C)C
CACTVS 3.352CCOB(OCC)[CH](CCCCN)NC(=O)[CH](NC(=O)[CH](C)NC(=O)OC(C)(C)C)C(C)C
Name:N-(tert-butoxycarbonyl)-L-alanyl-N-[(1S)-5-amino-1-(diethoxyboranyl)pentyl]-L-valinamide
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).