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BioLiP

PDB CCD ID: 2GC
Number of entries in BioLiP: 1
Chemical formula: C23 H32 N3 O5 P
InChI: InChI=1S/C23H32N3O5P/c1-18(2)15-21(22(27)24-14-13-19-9-5-3-6-10-19)26-32(29,30)17-25-23(28)31-16-20-11-7-4-8-12-20/h3-12,18,21H,13-17H2,1-2H3,(H,24,27)(H,25,28)(H2,26,29,30)/t21-/m0/s1
InChIKey: YDQXQNYYSTUPNL-NRFANRHFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)CC(C(=O)NCCc1ccccc1)NP(=O)(CNC(=O)OCc2ccccc2)O
OpenEye OEToolkits 1.7.6CC(C)C[C@@H](C(=O)NCCc1ccccc1)NP(=O)(CNC(=O)OCc2ccccc2)O
CACTVS 3.385CC(C)C[CH](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)NCCc2ccccc2
CACTVS 3.385CC(C)C[C@H](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)NCCc2ccccc2
ACDLabs 12.01C(OC(=O)NCP(NC(CC(C)C)C(=O)NCCc1ccccc1)(=O)O)c2ccccc2
Name:P-((((benzyloxy)carbonyl)amino)methyl)-N-((S)-4-methyl-1-oxo-1-(phenethylamino)pentan-2-yl)phosphonamidic acid;
N~2~-[(R)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-N-(2-phenylethyl)-L-leucinamide
ChEMBL: CHEMBL3558970
ZINC: ZINC000098208166
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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