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BioLiP

PDB CCD ID: 2G8
Number of entries in BioLiP: 1
Chemical formula: C18 H30 N3 O5 P
InChI: InChI=1S/C18H30N3O5P/c1-4-10-19-17(22)16(11-14(2)3)21-27(24,25)13-20-18(23)26-12-15-8-6-5-7-9-15/h5-9,14,16H,4,10-13H2,1-3H3,(H,19,22)(H,20,23)(H2,21,24,25)/t16-/m0/s1
InChIKey: GSTDCDKICCYPKA-INIZCTEOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCNC(=O)[CH](CC(C)C)N[P](O)(=O)CNC(=O)OCc1ccccc1
ACDLabs 12.01O=C(NCCC)C(NP(=O)(O)CNC(=O)OCc1ccccc1)CC(C)C
OpenEye OEToolkits 1.7.6CCCNC(=O)[C@H](CC(C)C)NP(=O)(CNC(=O)OCc1ccccc1)O
CACTVS 3.385CCCNC(=O)[C@H](CC(C)C)N[P](O)(=O)CNC(=O)OCc1ccccc1
OpenEye OEToolkits 1.7.6CCCNC(=O)C(CC(C)C)NP(=O)(CNC(=O)OCc1ccccc1)O
Name:P-((((benzyloxy)carbonyl)amino)methyl)-N-((S)-4-methyl-1-oxo-1-(propylamino)pentan-2-yl)phosphonamidic acid;
N~2~-[(R)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-N-propyl-L-leucinamide
ChEMBL: CHEMBL3559023
ZINC: ZINC000098208164
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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