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- ChemComp-J3L: (2S)-3-methyl-2-[[(2S,4R)-1-methyl-4-[(2E,4E)-octa-2,4-dienoyl]-3... -

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Basic information

EntryDatabase: PDB chemical components / ID: J3L
NameName: (2S)-3-methyl-2-[[(2S,4R)-1-methyl-4-[(2E,4E)-octa-2,4-dienoyl]-3,5-bis(oxidanylidene)pyrrolidin-2-yl]methyl]-2-oxidanyl-butanoic acid

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Chemical information

Composition
Formula: C19H27NO6 / Number of atoms: 53 / Formula weight: 365.421 / Formal charge: 0
Others

7egv

Type: non-polymer / PDB classification: HETAIN / Three letter code: J3L / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7EGV
History
Create componentMar 31, 2021
Initial releaseJun 30, 2021
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CCCC=CC=CC(=O)[CH]1C(=O)[CH](C[C](O)(C(C)C)C(O)=O)N(C)C1=O
OpenEye OEToolkits 2.0.7CCCC=CC=CC(=O)C1C(=O)C(N(C1=O)C)CC(C(C)C)(C(=O)O)O

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SMILES CANONICAL

CACTVS 3.385CCC/C=C/C=C/C(=O)[C@@H]1C(=O)[C@H](C[C@](O)(C(C)C)C(O)=O)N(C)C1=O
OpenEye OEToolkits 2.0.7CCC/C=C/C=C/C(=O)[C@@H]1C(=O)[C@@H](N(C1=O)C)C[C@](C(C)C)(C(=O)O)O

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InChI

InChI 1.03InChI=1S/C19H27NO6/c1-5-6-7-8-9-10-14(21)15-16(22)13(20(4)17(15)23)11-19(26,12(2)3)18(24)25/h7-10,12-13,15,26H,5-6,11H2,1-4H3,(H,24,25)/b8-7+,10-9+/t13-,15+,19-/m0/s1

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InChIKey

InChI 1.03QTGRXFMVJJTPSQ-IGSUIHLESA-N

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PDB entries

Showing all 1 items

PDB-7egv:
Acetolactate Synthase from Trichoderma harzianum with inhibitor harzianic acid

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