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BioLiP Library

PDB CCD ID: AIO
Number of entries in BioLiP: 2
Chemical formula: C13 H26 B N3 O4
InChI: InChI=1S/C13H26BN3O4/c1-4-8(2)11(16-12(18)9(3)15)13(19)17-7-5-6-10(17)14(20)21/h8-11,20-21H,4-7,15H2,1-3H3,(H,16,18)/t8-,9-,10-,11-/m0/s1
InChIKey: ZJPVCZLCDXPKCH-NAKRPEOUSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CC[C@H](C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1B(O)O
ACDLabs 10.04O=C(N1CCCC1B(O)O)C(NC(=O)C(N)C)C(C)CC
OpenEye OEToolkits 1.5.0B([C@@H]1CCCN1C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C)N)(O)O
CACTVS 3.341CC[CH](C)[CH](NC(=O)[CH](C)N)C(=O)N1CCC[CH]1B(O)O
OpenEye OEToolkits 1.5.0B(C1CCCN1C(=O)C(C(C)CC)NC(=O)C(C)N)(O)O
Name:[(2R)-1-(L-ALANYL-L-ISOLEUCYL)PYRROLIDIN-2-YL]BORONIC ACID
ZINC: ZINC000263621343
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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