PRD_000313

MeOSuc-Ala-Ala-Pro-boroIle

Created: 2012-02-01
Last modified:  2023-09-20

PRD_000313 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 1P04.

Chemical Details

Formal Charge0
Atom Count71
Chiral Atom Count5
Bond Count71
Aromatic Bond Count0
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Chemical Component Summary

NameMeOSuc-Ala-Ala-Pro-boroIle
Systematic Name (OpenEye OEToolkits)[(1R,2R)-1-[[(2S)-1-[(2S)-2-[[(2S)-2-[(4-methoxy-4-oxidanylidene-butanoyl)amino]propanoyl]amino]propanoyl]pyrrolidin-2-yl]carbonylamino]-2-methyl-butyl]boronic acid
FormulaC21 H37 B N4 O8
Molecular Weight484.351
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(NC(B(O)O)C(C)CC)C1N(C(=O)C(NC(=O)C(NC(=O)CCC(=O)OC)C)C)CCC1
SMILESCACTVS3.370CC[CH](C)[CH](NC(=O)[CH]1CCCN1C(=O)[CH](C)NC(=O)[CH](C)NC(=O)CCC(=O)OC)B(O)O
SMILESOpenEye OEToolkits1.7.6B(C(C(C)CC)NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(C)NC(=O)CCC(=O)OC)(O)O
Canonical SMILESCACTVS3.370 CC[C@@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCC(=O)OC)B(O)O
Canonical SMILESOpenEye OEToolkits1.7.6 B([C@H]([C@H](C)CC)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCC(=O)OC)(O)O
InChIInChI1.03 InChI=1S/C21H37BN4O8/c1-6-12(2)18(22(32)33)25-20(30)15-8-7-11-26(15)21(31)14(4)24-19(29)13(3)23-16(27)9-10-17(28)34-5/h12-15,18,32-33H,6-11H2,1-5H3,(H,23,27)(H,24,29)(H,25,30)/t12-,13+,14?,15-,18+/m1/s1
InChIKeyInChI1.03 KSCZZMOJVQQQJT-YHGCNDIMSA-N

Related Resource References

Resource NameReference
PubChem 168311065