SEQ2FUN

BioLiP

PDB CCD ID: D50
Number of entries in BioLiP: 1
Chemical formula: C23 H30 N2 O5
InChI: InChI=1S/C23H30N2O5/c1-15(2)12-20(23(28)29)25-22(27)21(26)19(24)13-16-8-10-18(11-9-16)30-14-17-6-4-3-5-7-17/h3-11,15,19-21,26H,12-14,24H2,1-2H3,(H,25,27)(H,28,29)/t19-,20+,21+/m1/s1
InChIKey: UUNNUENETDBNPB-HKBOAZHASA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CC(C)C[CH](NC(=O)[CH](O)[CH](N)Cc1ccc(OCc2ccccc2)cc1)C(O)=O
OpenEye OEToolkits 1.7.0CC(C)C[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](Cc1ccc(cc1)OCc2ccccc2)N)O
CACTVS 3.370CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccc(OCc2ccccc2)cc1)C(O)=O
ACDLabs 12.01O=C(O)C(NC(=O)C(O)C(N)Cc2ccc(OCc1ccccc1)cc2)CC(C)C
OpenEye OEToolkits 1.7.0CC(C)CC(C(=O)O)NC(=O)C(C(Cc1ccc(cc1)OCc2ccccc2)N)O
Name:N-{(2S,3R)-3-amino-4-[4-(benzyloxy)phenyl]-2-hydroxybutanoyl}-L-leucine;
Bestatin derivative 7d
ChEMBL: CHEMBL1614912
ZINC: ZINC000064744337
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).