E17/PRD_000581

KNI-10729

Created:	2010-02-05
Last modified:	2021-03-01

E17/PRD_000581 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 3LIX.

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Chemical Details
Formal Charge	0
Atom Count	118
Chiral Atom Count	6
Bond Count	121
Aromatic Bond Count	12

2D diagram of E17

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Chemical Component Summary
Name	KNI-10729
Synonyms	KNI-10729
Systematic Name (OpenEye OEToolkits)	(4R)-N-[(2R)-3,3-dimethylbutan-2-yl]-3-[(2S,3S)-3-[[(2S)-3,3-dimethyl-2-[[(2S)-2-(2-morpholin-4-ylethanoylamino)-2-phenyl-ethanoyl]amino]butanoyl]amino]-2-hydroxy-4-phenyl-butanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
Formula	C₄₂ H₆₂ N₆ O₇ S
Molecular Weight	795.043
Type	PEPTIDE-LIKE

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NC(C)C(C)(C)C)C4N(C(=O)C(O)C(NC(=O)C(NC(=O)C(c1ccccc1)NC(=O)CN2CCOCC2)C(C)(C)C)Cc3ccccc3)CSC4(C)C
SMILES	CACTVS	3.370	C[CH](NC(=O)[CH]1N(CSC1(C)C)C(=O)[CH](O)[CH](Cc2ccccc2)NC(=O)[CH](NC(=O)[CH](NC(=O)CN3CCOCC3)c4ccccc4)C(C)(C)C)C(C)(C)C
SMILES	OpenEye OEToolkits	1.7.0	CC(C(C)(C)C)NC(=O)C1C(SCN1C(=O)C(C(Cc2ccccc2)NC(=O)C(C(C)(C)C)NC(=O)C(c3ccccc3)NC(=O)CN4CCOCC4)O)(C)C
Canonical SMILES	CACTVS	3.370	C[C@@H](NC(=O)[C@H]1N(CSC1(C)C)C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CN3CCOCC3)c4ccccc4)C(C)(C)C)C(C)(C)C
Canonical SMILES	OpenEye OEToolkits	1.7.0	C[C@H](C(C)(C)C)NC(=O)[C@@H]1C(SCN1C(=O)[C@H]([C@H](Cc2ccccc2)NC(=O)[C@H](C(C)(C)C)NC(=O)[C@H](c3ccccc3)NC(=O)CN4CCOCC4)O)(C)C
InChI	InChI	1.03	InChI=1S/C42H62N6O7S/c1-27(40(2,3)4)43-38(53)35-42(8,9)56-26-48(35)39(54)33(50)30(24-28-16-12-10-13-17-28)44-37(52)34(41(5,6)7)46-36(51)32(29-18-14-11-15-19-29)45-31(49)25-47-20-22-55-23-21-47/h10-19,27,30,32-35,50H,20-26H2,1-9H3,(H,43,53)(H,44,52)(H,45,49)(H,46,51)/t27-,30+,32+,33+,34-,35-/m1/s1
InChIKey	InChI	1.03	SJJQJWGUMHGALA-UOFFPLLDSA-N

Related Resource References

Resource Name	Reference
PubChem	46238531

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.