PRD_000557

Pepstatin

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

PRD_000557 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 3EMY.

Chemical Details

Formal Charge0
Atom Count111
Chiral Atom Count7
Bond Count110
Aromatic Bond Count0
Toggle HydrogenToggle Labels

Chemical Component Summary

NamePepstatin
Systematic Name (OpenEye OEToolkits)(3S,4S)-6-methyl-4-[[(2S)-2-[[(3S,4S)-6-methyl-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]-3-oxidanyl-heptanoyl]amino]propanoyl]amino]-3-oxidanyl-heptanoic acid
FormulaC34 H63 N5 O9
Molecular Weight685.892
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(NC(C(O)CC(=O)O)CC(C)C)C(NC(=O)CC(O)C(NC(=O)C(NC(=O)C(NC(=O)CC(C)C)C(C)C)C(C)C)CC(C)C)C
SMILESCACTVS3.370CC(C)C[CH](NC(=O)[CH](C)NC(=O)C[CH](O)[CH](CC(C)C)NC(=O)[CH](NC(=O)[CH](NC(=O)CC(C)C)C(C)C)C(C)C)[CH](O)CC(O)=O
SMILESOpenEye OEToolkits1.7.6CC(C)CC(C(CC(=O)O)O)NC(=O)C(C)NC(=O)CC(C(CC(C)C)NC(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)CC(C)C)O
Canonical SMILESCACTVS3.370 CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C)[C@@H](O)CC(O)=O
Canonical SMILESOpenEye OEToolkits1.7.6 C[C@@H](C(=O)N[C@@H](CC(C)C)[C@H](CC(=O)O)O)NC(=O)C[C@@H]([C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)CC(C)C)O
InChIInChI1.03 InChI=1S/C34H63N5O9/c1-17(2)12-23(37-33(47)31(21(9)10)39-34(48)30(20(7)8)38-27(42)14-19(5)6)25(40)15-28(43)35-22(11)32(46)36-24(13-18(3)4)26(41)16-29(44)45/h17-26,30-31,40-41H,12-16H2,1-11H3,(H,35,43)(H,36,46)(H,37,47)(H,38,42)(H,39,48)(H,44,45)/t22?,23?,24-,25?,26-,30?,31?/m0/s1
InChIKeyInChI1.03 FAXGPCHRFPCXOO-ATYBXQRPSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL296588
PubChem 5478883
ChEMBL CHEMBL296588