006/PRD_000575

KNI-10006

Created:2008-07-03
Last modified:  2021-03-01

006/PRD_000575 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 3FNU.

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Chemical Details

Formal Charge0
Atom Count86
Chiral Atom Count5
Bond Count90
Aromatic Bond Count18
2D diagram of 006

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Chemical Component Summary

NameKNI-10006
SynonymsKNI-10006
Systematic Name (OpenEye OEToolkits)(4R)-3-[(2S,3S)-3-[2-(2,6-dimethylphenoxy)ethanoylamino]-2-hydroxy-4-phenyl-butanoyl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
FormulaC35 H41 N3 O6 S
Molecular Weight631.782
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(NC2c1ccccc1CC2O)C5N(C(=O)C(O)C(NC(=O)COc3c(cccc3C)C)Cc4ccccc4)CSC5(C)C
SMILESCACTVS3.370Cc1cccc(C)c1OCC(=O)N[CH](Cc2ccccc2)[CH](O)C(=O)N3CSC(C)(C)[CH]3C(=O)N[CH]4[CH](O)Cc5ccccc45
SMILESOpenEye OEToolkits1.7.0Cc1cccc(c1OCC(=O)NC(Cc2ccccc2)C(C(=O)N3CSC(C3C(=O)NC4c5ccccc5CC4O)(C)C)O)C
Canonical SMILESCACTVS3.370 Cc1cccc(C)c1OCC(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N3CSC(C)(C)[C@H]3C(=O)N[C@@H]4[C@H](O)Cc5ccccc45
Canonical SMILESOpenEye OEToolkits1.7.0 Cc1cccc(c1OCC(=O)N[C@@H](Cc2ccccc2)[C@@H](C(=O)N3CSC([C@H]3C(=O)N[C@H]4c5ccccc5C[C@H]4O)(C)C)O)C
InChIInChI1.03 InChI=1S/C35H41N3O6S/c1-21-11-10-12-22(2)31(21)44-19-28(40)36-26(17-23-13-6-5-7-14-23)30(41)34(43)38-20-45-35(3,4)32(38)33(42)37-29-25-16-9-8-15-24(25)18-27(29)39/h5-16,26-27,29-30,32,39,41H,17-20H2,1-4H3,(H,36,40)(H,37,42)/t26-,27+,29-,30-,32+/m0/s1
InChIKeyInChI1.03 KKTYZYHUPKXLPL-RIQJEONASA-N

Related Resource References

Resource NameReference
Pharos CHEMBL231522
PubChem 9895503
ChEMBL CHEMBL231522