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BioLiP

PDB CCD ID: 2G7
Number of entries in BioLiP: 1
Chemical formula: C19 H32 N3 O5 P
InChI: InChI=1S/C19H32N3O5P/c1-14(2)10-17(18(23)20-11-15(3)4)22-28(25,26)13-21-19(24)27-12-16-8-6-5-7-9-16/h5-9,14-15,17H,10-13H2,1-4H3,(H,20,23)(H,21,24)(H2,22,25,26)/t17-/m0/s1
InChIKey: CPLUMPZGNQOEMH-KRWDZBQOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)CNC(=O)[CH](CC(C)C)N[P](O)(=O)CNC(=O)OCc1ccccc1
CACTVS 3.385CC(C)CNC(=O)[C@H](CC(C)C)N[P](O)(=O)CNC(=O)OCc1ccccc1
OpenEye OEToolkits 1.7.6CC(C)C[C@@H](C(=O)NCC(C)C)NP(=O)(CNC(=O)OCc1ccccc1)O
ACDLabs 12.01O=C(NCC(C)C)C(NP(=O)(O)CNC(=O)OCc1ccccc1)CC(C)C
OpenEye OEToolkits 1.7.6CC(C)CC(C(=O)NCC(C)C)NP(=O)(CNC(=O)OCc1ccccc1)O
Name:P-((((benzyloxy)carbonyl)amino)methyl)-N-((S)-1-(isobutylamino)-4-methyl-1-oxopentan-2-yl)phosphonamidic acid;
N~2~-[(R)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-N-(2-methylpropyl)-L-leucinamide
ChEMBL: CHEMBL3559182
ZINC: ZINC000098208163
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)(download the PDF file).
  • 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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