E14/PRD_000578

KNI-10673

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

E14/PRD_000578 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 3LIQ.

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Chemical Details

Formal Charge0
Atom Count94
Chiral Atom Count5
Bond Count96
Aromatic Bond Count12
2D diagram of E14
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Chemical Component Summary

NameKNI-10673
SynonymsKNI-10673
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-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide
FormulaC34 H49 N5 O5 S
Molecular Weight639.848
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(NCC(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)CNC(=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)CNC(=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)CNC(=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 CC(C)CNC(=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/C34H49N5O5S/c1-21(2)19-36-31(43)28-34(6,7)45-20-39(28)32(44)26(40)24(18-22-14-10-8-11-15-22)37-30(42)27(33(3,4)5)38-29(41)25(35)23-16-12-9-13-17-23/h8-17,21,24-28,40H,18-20,35H2,1-7H3,(H,36,43)(H,37,42)(H,38,41)/t24-,25-,26-,27+,28+/m0/s1
InChIKeyInChI1.03 GKUGZHJDSRCEKG-APNLASKRSA-N

Related Resource References

Resource NameReference
PubChem 44593400
ChEMBL CHEMBL499979