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BioLiP

PDB CCD ID: EBT
Number of entries in BioLiP: 2
Chemical formula: C16 H24 N2 O4
InChI: InChI=1S/C16H24N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-14,19H,8-9,17H2,1-2H3,(H,18,20)(H,21,22)/t12-,13+,14-/m1/s1
InChIKey: VGGGPCQERPFHOB-HZSPNIEDSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(O)C(NC(=O)C(O)C(N)Cc1ccccc1)CC(C)C
OpenEye OEToolkits 1.7.0CC(C)C[C@@H](C(=O)O)NC(=O)[C@@H]([C@@H](Cc1ccccc1)N)O
CACTVS 3.370CC(C)C[C@H](NC(=O)[C@H](O)[C@H](N)Cc1ccccc1)C(O)=O
OpenEye OEToolkits 1.7.0CC(C)CC(C(=O)O)NC(=O)C(C(Cc1ccccc1)N)O
CACTVS 3.370CC(C)C[CH](NC(=O)[CH](O)[CH](N)Cc1ccccc1)C(O)=O
Name:N-[(2R,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]-L-leucine;
Epibestatin
ChEMBL: CHEMBL90621
ZINC: ZINC000002545165
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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