Chemical Components in the PDB

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E17 : Summary

Code

E17

One-letter code

X

Molecule name

N-{(1S,2S)-1-benzyl-3-[(4R)-5,5-dimethyl-4-{[(1R)-1,2,2-trimethylpropyl]carbamoyl}-1,3-thiazolidin-3-yl]-2-hydroxy-3-oxopropyl}-3-methyl-N~2~-{(2S)-2-[(morpholin-4-ylacetyl)amino]-2-phenylacetyl}-L-valinamide

Synonyms

KNI-10729

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{(2S,3S)-4-[(4R)-4-{[(2R)-3,3-dimethylbutan-2-yl]carbamoyl}-5,5-dimethyl-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl}-3-methyl-N~2~-{(2S)-2-[(morpholin-4-ylacetyl)amino]-2-phenylacetyl}-L-valinamide
OpenEye OEToolkits 1.7.0 (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

Formal charge

0

Molecular weight

795.043 Da

SMILES

TypeProgramVersionDescriptor
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

IUPAC InChI

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

IUPAC InChI key

SJJQJWGUMHGALA-UOFFPLLDSA-N

Has sub-components

 00E , 004 , 005 , 00B , 00D
E17

wwPDB Information

Atom count

118 (56 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-02-05

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned