PRD_000318

N-(4-methoxy-4-oxobutanoyl)-L-alanyl-L-alanyl-N-[(1R)-1-(dihydroxyboranyl)pentyl]-L-prolinamide

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

PRD_000318 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 1P05.

Chemical Details

Formal Charge0
Atom Count71
Chiral Atom Count4
Bond Count71
Aromatic Bond Count0
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Chemical Component Summary

NameN-(4-methoxy-4-oxobutanoyl)-L-alanyl-L-alanyl-N-[(1R)-1-(dihydroxyboranyl)pentyl]-L-prolinamide
Systematic Name (OpenEye OEToolkits)[(1R)-1-[[(2S)-1-[(2S)-2-[[(2S)-2-[(4-methoxy-4-oxidanylidene-butanoyl)amino]propanoyl]amino]propanoyl]pyrrolidin-2-yl]carbonylamino]pentyl]boronic acid
FormulaC21 H37 B N4 O8
Molecular Weight484.351
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(NC(B(O)O)CCCC)C1N(C(=O)C(NC(=O)C(NC(=O)CCC(=O)OC)C)C)CCC1
SMILESCACTVS3.370CCCC[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(CCCC)NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(C)NC(=O)CCC(=O)OC)(O)O
Canonical SMILESCACTVS3.370 CCCC[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](CCCC)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/c1-5-6-9-16(22(32)33)25-20(30)15-8-7-12-26(15)21(31)14(3)24-19(29)13(2)23-17(27)10-11-18(28)34-4/h13-16,32-33H,5-12H2,1-4H3,(H,23,27)(H,24,29)(H,25,30)/t13-,14?,15?,16-/m0/s1
InChIKeyInChI1.03 PQKYAJMFSHKDTC-LBDPXKHJSA-N

Related Resource References

Resource NameReference
PubChem 168310757