PRD_000316

METHOXYSUCCINYL-ALA-ALA-PRO-VALINE BORONIC ACID

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

PRD_000316 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 2LPR.

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4 entries where PRD_000316 is present

Chemical Details
Formal Charge	0
Atom Count	68
Chiral Atom Count	4
Bond Count	68
Aromatic Bond Count	0

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Chemical Component Summary
Name	METHOXYSUCCINYL-ALA-ALA-PRO-VALINE BORONIC ACID
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]-2-methyl-propyl]boronic acid
Formula	C₂₀ H₃₅ B N₄ O₈
Molecular Weight	470.325
Type	PEPTIDE-LIKE

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NC(B(O)O)C(C)C)C1N(C(=O)C(NC(=O)C(NC(=O)CCC(=O)OC)C)C)CCC1
SMILES	CACTVS	3.370	COC(=O)CCC(=O)N[CH](C)C(=O)N[CH](C)C(=O)N1CCC[CH]1C(=O)N[CH](B(O)O)C(C)C
SMILES	OpenEye OEToolkits	1.7.6	B(C(C(C)C)NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(C)NC(=O)CCC(=O)OC)(O)O
Canonical SMILES	CACTVS	3.370	COC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@H](B(O)O)C(C)C
Canonical SMILES	OpenEye OEToolkits	1.7.6	B([C@H](C(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCC(=O)OC)(O)O
InChI	InChI	1.03	InChI=1S/C20H35BN4O8/c1-11(2)17(21(31)32)24-19(29)14-7-6-10-25(14)20(30)13(4)23-18(28)12(3)22-15(26)8-9-16(27)33-5/h11-14,17,31-32H,6-10H2,1-5H3,(H,22,26)(H,23,28)(H,24,29)/t12-,13?,14?,17-/m0/s1
InChIKey	InChI	1.03	YPHQJTAKLOESOF-VWLISTAJSA-N

Related Resource References

Resource Name	Reference
PubChem	10344639

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