SEQ2FUN

BioLiP

PDB CCD ID: UBX
Number of entries in BioLiP: 1
Chemical formula: C16 H26 N3 O5 P
InChI: InChI=1S/C16H26N3O5P/c1-12(2)9-14(15(20)17-3)19-25(22,23)11-18-16(21)24-10-13-7-5-4-6-8-13/h4-8,12,14H,9-11H2,1-3H3,(H,17,20)(H,18,21)(H2,19,22,23)/t14-/m0/s1
InChIKey: VZBGTFZRCJNJEQ-AWEZNQCLSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CNC(=O)[C@H](CC(C)C)N[P](O)(=O)CNC(=O)OCc1ccccc1
OpenEye OEToolkits 1.7.2CC(C)CC(C(=O)NC)NP(=O)(CNC(=O)OCc1ccccc1)O
OpenEye OEToolkits 1.7.2CC(C)C[C@@H](C(=O)NC)NP(=O)(CNC(=O)OCc1ccccc1)O
ACDLabs 12.01O=C(NC)C(NP(=O)(O)CNC(=O)OCc1ccccc1)CC(C)C
CACTVS 3.370CNC(=O)[CH](CC(C)C)N[P](O)(=O)CNC(=O)OCc1ccccc1
Name:N-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-N-methyl-L-leucinamide
ChEMBL: CHEMBL2219860
ZINC: ZINC000095557219
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).