SEQ2FUN

BioLiP

PDB CCD ID: D66
Number of entries in BioLiP: 1
Chemical formula: C17 H26 N2 O5
InChI: InChI=1S/C17H26N2O5/c1-10(2)8-14(17(22)23)19-16(21)15(20)13(18)9-11-4-6-12(24-3)7-5-11/h4-7,10,13-15,20H,8-9,18H2,1-3H3,(H,19,21)(H,22,23)/t13-,14+,15+/m1/s1
InChIKey: CIXFVWODUHVKQG-ILXRZTDVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370COc1ccc(C[CH](N)[CH](O)C(=O)N[CH](CC(C)C)C(O)=O)cc1
OpenEye OEToolkits 1.7.0CC(C)C[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](Cc1ccc(cc1)OC)N)O
CACTVS 3.370COc1ccc(C[C@@H](N)[C@H](O)C(=O)N[C@@H](CC(C)C)C(O)=O)cc1
ACDLabs 12.01O=C(O)C(NC(=O)C(O)C(N)Cc1ccc(OC)cc1)CC(C)C
OpenEye OEToolkits 1.7.0CC(C)CC(C(=O)O)NC(=O)C(C(Cc1ccc(cc1)OC)N)O
Name:N-[(2S,3R)-3-amino-2-hydroxy-4-(4-methoxyphenyl)butanoyl]-L-leucine;
Bestatin-derivative 7c
ChEMBL: CHEMBL1614913
ZINC: ZINC000039346749
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).