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BioLiP

PDB CCD ID: 2G6
Number of entries in BioLiP: 2
Chemical formula: C21 H36 N3 O5 P
InChI: InChI=1S/C21H36N3O5P/c1-16(2)13-18(19(25)22-12-11-21(3,4)5)24-30(27,28)15-23-20(26)29-14-17-9-7-6-8-10-17/h6-10,16,18H,11-15H2,1-5H3,(H,22,25)(H,23,26)(H2,24,27,28)/t18-/m0/s1
InChIKey: TXSGDQAWMSICEP-SFHVURJKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)C[C@@H](C(=O)NCCC(C)(C)C)NP(=O)(CNC(=O)OCc1ccccc1)O
CACTVS 3.385CC(C)C[CH](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)NCCC(C)(C)C
CACTVS 3.385CC(C)C[C@H](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)NCCC(C)(C)C
OpenEye OEToolkits 1.7.6CC(C)CC(C(=O)NCCC(C)(C)C)NP(=O)(CNC(=O)OCc1ccccc1)O
ACDLabs 12.01O=C(NCCC(C)(C)C)C(NP(=O)(O)CNC(=O)OCc1ccccc1)CC(C)C
Name:P-((((benzyloxy)carbonyl)amino)methyl)-N-((S)-1-((3,3-dimethylbutyl)amino)-4-methyl-1-oxopentan-2-yl)phosphonamidic acid;
N~2~-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-N-(3,3-dimethylbutyl)-L-leucinamide
ChEMBL: CHEMBL3558969
ZINC: ZINC000098208162
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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