SEQ2FUN

BioLiP

PDB CCD ID: INT
Number of entries in BioLiP: 0
Chemical formula: C25 H33 N3 O5
InChI: InChI=1/C25H33N3O5/c1-17(2)22(24(31)27-21(15-29)14-19-10-6-4-7-11-19)28-23(30)18(3)26-25(32)33-16-20-12-8-5-9-13-20/h4-13,17-18,21-22,29H,14-16H2,1-3H3,(H,26,32)(H,27,31)(H,28,30)/t18-,21-,22-/m0/s1/f/h26-28H
InChIKey: QLOIOASGERKBSU-HQECFMBBDR
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)C(C(=O)NC(Cc1ccccc1)CO)NC(=O)C(C)NC(=O)OCc2ccccc2
ACDLabs 10.04O=C(NC(Cc1ccccc1)CO)C(NC(=O)C(NC(=O)OCc2ccccc2)C)C(C)C
CACTVS 3.341CC(C)[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@H](CO)Cc2ccccc2
OpenEye OEToolkits 1.5.0CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)CO)NC(=O)[C@H](C)NC(=O)OCc2ccccc2
CACTVS 3.341CC(C)[CH](NC(=O)[CH](C)NC(=O)OCc1ccccc1)C(=O)N[CH](CO)Cc2ccccc2
Name:[[PHENYLMETHYLOXY-CARBONYL]-ALANINYL]-VALINYL-[PHENYL-1-HYDROXYPROP-2-YL]-AMINE;
TL-3-093
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).