SEQ2FUN

BioLiP

PDB CCD ID: 5H8
Number of entries in BioLiP: 1
Chemical formula: C21 H34 N3 O7 P
InChI: InChI=1S/C21H34N3O7P/c1-14(2)11-16(18(25)23-17(19(26)27)21(3,4)5)24-32(29,30)13-22-20(28)31-12-15-9-7-6-8-10-15/h6-10,14,16-17H,11-13H2,1-5H3,(H,22,28)(H,23,25)(H,26,27)(H2,24,29,30)/t16-,17+/m0/s1
InChIKey: UVHGRCZPFAMOFG-DLBZAZTESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)C[CH](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)N[CH](C(O)=O)C(C)(C)C
ACDLabs 12.01c1ccc(COC(=O)NCP(=O)(O)NC(C(NC(C(=O)O)C(C)(C)C)=O)CC(C)C)cc1
OpenEye OEToolkits 1.9.2CC(C)CC(C(=O)NC(C(=O)O)C(C)(C)C)NP(=O)(CNC(=O)OCc1ccccc1)O
OpenEye OEToolkits 1.9.2CC(C)C[C@@H](C(=O)N[C@H](C(=O)O)C(C)(C)C)NP(=O)(CNC(=O)OCc1ccccc1)O
CACTVS 3.385CC(C)C[C@H](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)N[C@H](C(O)=O)C(C)(C)C
Name:N-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-leucyl-3-methyl-L-valine;
(6S,9S)-1-(benzyloxy)-9-(tert-butyl)-6-isobutyl-4-oxido-1,4,7-trioxo-2,5,8-triaza-4-phosphadecan-10-oate
ChEMBL: CHEMBL3558978
ZINC: ZINC000299844712
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).