PRD_000415

Amastatin

Created: 2012-02-08
Last modified:  2023-09-20

PRD_000415 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 1BLL.

Chemical Details

Formal Charge0
Atom Count71
Chiral Atom Count5
Bond Count70
Aromatic Bond Count0
Toggle HydrogenToggle Labels

Chemical Component Summary

NameAmastatin
Systematic Name (OpenEye OEToolkits)(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-3-azanyl-5-methyl-2-oxidanyl-hexanoyl]amino]-3-methyl-butanoyl]amino]-3-methyl-butanoyl]amino]butanedioic acid
FormulaC21 H38 N4 O8
Molecular Weight474.548
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(NC(C(=O)NC(C(=O)NC(C(=O)O)CC(=O)O)C(C)C)C(C)C)C(O)C(N)CC(C)C
SMILESCACTVS3.370CC(C)C[CH](N)[CH](O)C(=O)N[CH](C(C)C)C(=O)N[CH](C(C)C)C(=O)N[CH](CC(O)=O)C(O)=O
SMILESOpenEye OEToolkits1.7.6CC(C)CC(C(C(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)NC(CC(=O)O)C(=O)O)O)N
Canonical SMILESCACTVS3.370 CC(C)C[C@@H](N)[C@H](O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(O)=O
Canonical SMILESOpenEye OEToolkits1.7.6 CC(C)C[C@H]([C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)O)O)N
InChIInChI1.03 InChI=1S/C21H38N4O8/c1-9(2)7-12(22)17(28)20(31)25-16(11(5)6)19(30)24-15(10(3)4)18(29)23-13(21(32)33)8-14(26)27/h9-13,15-17,28H,7-8,22H2,1-6H3,(H,23,29)(H,24,30)(H,25,31)(H,26,27)(H,32,33)
InChIKeyInChI1.03 QFAADIRHLBXJJS-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL28650
PubChem 439518
ChEMBL CHEMBL28650
ChEBI CHEBI:2624