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- ChemComp-7JA: N-({(1R,2S)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl}acetyl)-L-is... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7JA
NameName: N-({(1R,2S)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl}acetyl)-L-isoleucine

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Chemical information

Composition
Formula: C18H29NO4 / Number of atoms: 52 / Formula weight: 323.427 / Formal charge: 0
Others

3ogl

ILE

Type: L-PEPTIDE LINKING / PDB classification: ATOMP / One letter code: I / Three letter code: 7JA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3OGL / Parent comp.: ILE
History
Create componentSep 14, 2010
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / ChEBI / Metabolights / Nikkaji / PubChem / SureChEMBL / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01O=C(NC(C(=O)O)C(C)CC)CC1CCC(=O)C1C\C=C/CC
CACTVS 3.370CCC=CC[CH]1[CH](CCC1=O)CC(=O)N[CH]([CH](C)CC)C(O)=O
OpenEye OEToolkits 1.7.0CCC=CCC1C(CCC1=O)CC(=O)NC(C(C)CC)C(=O)O

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SMILES CANONICAL

CACTVS 3.370CC\C=C/C[C@H]1[C@H](CCC1=O)CC(=O)N[C@@H]([C@@H](C)CC)C(O)=O
OpenEye OEToolkits 1.7.0CC/C=C\C[C@H]1[C@H](CCC1=O)CC(=O)N[C@@H]([C@@H](C)CC)C(=O)O

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InChI

InChI 1.03InChI=1S/C18H29NO4/c1-4-6-7-8-14-13(9-10-15(14)20)11-16(21)19-17(18(22)23)12(3)5-2/h6-7,12-14,17H,4-5,8-11H2,1-3H3,(H,19,21)(H,22,23)/b7-6-/t12-,13+,14-,17-/m0/s1

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InChIKey

InChI 1.03IBZYPBGPOGJMBF-QPERPISQSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-({(1R,2S)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl}acetyl)-L-isoleucine
OpenEye OEToolkits 1.7.0(2S,3S)-3-methyl-2-[2-[(1R,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]ethanoylamino]pentanoic acid

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PDB entries

Showing all 1 items

PDB-3ogl:
Structure of COI1-ASK1 in complex with JA-isoleucine and the JAZ1 degron

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