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- ChemComp-Q9E: (5S,8R)-8-[[(2S)-1-ethanoylpyrrolidin-2-yl]carbonylamino]-N,N-dim... -

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Basic information

EntryDatabase: PDB chemical components / ID: Q9E
NameName: (5S,8R)-8-[[(2S)-1-ethanoylpyrrolidin-2-yl]carbonylamino]-N,N-dimethyl-7,11-bis(oxidanylidene)-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide
Synonyms: (5~{S},8~{R})-8-[[(2~{S})-1-ethanoyl-2,3-dihydropyrrol-2-yl]carbonylamino]-~{N},~{N}-dimethyl-7,11-bis(oxidanylidene)-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide

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Chemical information

Composition
Formula: C23H30N4O6S / Number of atoms: 64 / Formula weight: 490.573 / Formal charge: 0
Others

6z6a

Type: non-polymer / PDB classification: HETAIN / Three letter code: Q9E / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6Z6A
History
Create componentMay 28, 2020
Initial releaseDec 30, 2020
Other modificationFeb 7, 2021
External linksUniChem / ChemSpider / ChEMBL / PubChem / 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 3.385CN(C)C(=O)[CH]1CSCc2ccccc2C(=O)OC[CH](NC(=O)[CH]3CCCN3C(C)=O)C(=O)N1
OpenEye OEToolkits 2.0.7CC(=O)N1CCCC1C(=O)NC2COC(=O)c3ccccc3CSCC(NC2=O)C(=O)N(C)C

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SMILES CANONICAL

CACTVS 3.385CN(C)C(=O)[C@H]1CSCc2ccccc2C(=O)OC[C@@H](NC(=O)[C@@H]3CCCN3C(C)=O)C(=O)N1
OpenEye OEToolkits 2.0.7CC(=O)N1CCC[C@H]1C(=O)N[C@@H]2COC(=O)c3ccccc3CSC[C@@H](NC2=O)C(=O)N(C)C

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InChI

InChI 1.03InChI=1S/C23H30N4O6S/c1-14(28)27-10-6-9-19(27)21(30)24-17-11-33-23(32)16-8-5-4-7-15(16)12-34-13-18(25-20(17)29)22(31)26(2)3/h4-5,7-8,17-19H,6,9-13H2,1-3H3,(H,24,30)(H,25,29)/t17-,18-,19+/m1/s1

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InChIKey

InChI 1.03URYMNBQTISFUDY-QRVBRYPASA-N

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PDB entries

Showing all 1 items

PDB-6z6a:
Keap1 macrocycle complex

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