SEQ2FUN

BioLiP

PDB CCD ID: K7I
Number of entries in BioLiP: 2
Chemical formula: C16 H25 N3 O3
InChI: InChI=1S/C16H25N3O3/c1-10(17)15(21)18-11(2)16(22)19-14(12(3)20)9-13-7-5-4-6-8-13/h4-8,10-12,14,20H,9,17H2,1-3H3,(H,18,21)(H,19,22)/t10-,11-,12+,14-/m0/s1
InChIKey: CPAOOGAUUDSJCS-FMSGJZPZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C(Cc1ccccc1)NC(=O)C(C)NC(=O)C(C)N)O
CACTVS 3.341C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](C)O
ACDLabs 10.04O=C(NC(C(=O)NC(Cc1ccccc1)C(O)C)C)C(N)C
CACTVS 3.341C[CH](N)C(=O)N[CH](C)C(=O)N[CH](Cc1ccccc1)[CH](C)O
OpenEye OEToolkits 1.5.0C[C@H]([C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)N)O
Name:L-alanyl-N-[(1S,2R)-1-benzyl-2-hydroxypropyl]-L-alaninamide;
ALA-ALA-PHE-CHLOROMETHYL KETONE
DrugBank: DB08038
ZINC: ZINC000053683343
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).