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BioLiP

PDB CCD ID: 2H0
Number of entries in BioLiP: 1
Chemical formula: C20 H34 N3 O5 P
InChI: InChI=1S/C20H34N3O5P/c1-15(2)10-11-21-19(24)18(12-16(3)4)23-29(26,27)14-22-20(25)28-13-17-8-6-5-7-9-17/h5-9,15-16,18H,10-14H2,1-4H3,(H,21,24)(H,22,25)(H2,23,26,27)/t18-/m0/s1
InChIKey: HVPXEVZYFZOOTH-SFHVURJKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)CCNC(=O)[CH](CC(C)C)N[P](O)(=O)CNC(=O)OCc1ccccc1
OpenEye OEToolkits 1.7.6CC(C)CCNC(=O)[C@H](CC(C)C)NP(=O)(CNC(=O)OCc1ccccc1)O
CACTVS 3.385CC(C)CCNC(=O)[C@H](CC(C)C)N[P](O)(=O)CNC(=O)OCc1ccccc1
OpenEye OEToolkits 1.7.6CC(C)CCNC(=O)C(CC(C)C)NP(=O)(CNC(=O)OCc1ccccc1)O
ACDLabs 12.01O=C(NCCC(C)C)C(NP(=O)(O)CNC(=O)OCc1ccccc1)CC(C)C
Name:P-((((benzyloxy)carbonyl)amino)methyl)-N-((S)-1-(isopentylamino)-4-methyl-1-oxopentan-2-yl)phosphonamidic acid;
N~2~-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-N-(3-methylbutyl)-L-leucinamide
ChEMBL: CHEMBL3559181
ZINC: ZINC000098208172
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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