E16/PRD_000580

KNI-10683

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

E16/PRD_000580 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 3LIV.

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Chemical Details

Formal Charge0
Atom Count100
Chiral Atom Count6
Bond Count102
Aromatic Bond Count12
2D diagram of E16
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Chemical Component Summary

NameKNI-10683
SynonymsKNI-10683
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]-N-[(2R)-3,3-dimethylbutan-2-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
FormulaC36 H53 N5 O5 S
Molecular Weight667.902
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(NC(C)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
SMILESCACTVS3.370C[CH](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)C(C)(C)C
SMILESOpenEye OEToolkits1.7.0CC(C(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 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](N)c3ccccc3)C(C)(C)C)C(C)(C)C
Canonical SMILESOpenEye OEToolkits1.7.0 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)N)O)(C)C
InChIInChI1.03 InChI=1S/C36H53N5O5S/c1-22(34(2,3)4)38-32(45)29-36(8,9)47-21-41(29)33(46)27(42)25(20-23-16-12-10-13-17-23)39-31(44)28(35(5,6)7)40-30(43)26(37)24-18-14-11-15-19-24/h10-19,22,25-29,42H,20-21,37H2,1-9H3,(H,38,45)(H,39,44)(H,40,43)/t22-,25+,26+,27+,28-,29-/m1/s1
InChIKeyInChI1.03 RPTQNDJJLCIOJR-OBXVIOLMSA-N

Related Resource References

Resource NameReference
PubChem 46238530