E15/PRD_000579

KNI-10681

Created: 2010-02-05
Last modified:  2020-06-05

E15/PRD_000579 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 3LIT.

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Chemical Details

Formal Charge0
Atom Count97
Chiral Atom Count6
Bond Count99
Aromatic Bond Count12
2D diagram of E15
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Chemical Component Summary

NameKNI-10681
SynonymsKNI-10681
Systematic Name (OpenEye OEToolkits)(4R)-3-[(2S,3S)-3-[[(2S)-2-[[(2S)-2-azanyl-2-phenyl-ethanoyl]amino]-3,3-dimethyl-butanoyl]amino]-2-hydroxy-4-phenyl-butanoyl]-5,5-dimethyl-N-[(2R)-3-methylbutan-2-yl]-1,3-thiazolidine-4-carboxamide
FormulaC35 H51 N5 O5 S
Molecular Weight653.875
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(NC(C)C(C)C)C3N(C(=O)C(O)C(NC(=O)C(NC(=O)C(c1ccccc1)N)C(C)(C)C)Cc2ccccc2)CSC3(C)C
SMILESCACTVS3.370CC(C)[CH](C)NC(=O)[CH]1N(CSC1(C)C)C(=O)[CH](O)[CH](Cc2ccccc2)NC(=O)[CH](NC(=O)[CH](N)c3ccccc3)C(C)(C)C
SMILESOpenEye OEToolkits1.7.0CC(C)C(C)NC(=O)C1C(SCN1C(=O)C(C(Cc2ccccc2)NC(=O)C(C(C)(C)C)NC(=O)C(c3ccccc3)N)O)(C)C
Canonical SMILESCACTVS3.370 CC(C)[C@@H](C)NC(=O)[C@H]1N(CSC1(C)C)C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](N)c3ccccc3)C(C)(C)C
Canonical SMILESOpenEye OEToolkits1.7.0 C[C@H](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)N)O)(C)C
InChIInChI1.03 InChI=1S/C35H51N5O5S/c1-21(2)22(3)37-32(44)29-35(7,8)46-20-40(29)33(45)27(41)25(19-23-15-11-9-12-16-23)38-31(43)28(34(4,5)6)39-30(42)26(36)24-17-13-10-14-18-24/h9-18,21-22,25-29,41H,19-20,36H2,1-8H3,(H,37,44)(H,38,43)(H,39,42)/t22-,25+,26+,27+,28-,29-/m1/s1
InChIKeyInChI1.03 XTWLQNQBRIPIED-OBXVIOLMSA-N

Related Resource References

Resource NameReference
PubChem 46238529