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- ChemComp-8ZL: (5S,8R)-N,N-dimethyl-8-[[(2S)-1-[4-(methylamino)-4-oxidanylidene-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8ZL
NameName: (5S,8R)-N,N-dimethyl-8-[[(2S)-1-[4-(methylamino)-4-oxidanylidene-butanoyl]pyrrolidin-2-yl]carbonylamino]-7,11-bis(oxidanylidene)-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide

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Chemical information

Composition
Formula: C26H35N5O7S / Number of atoms: 74 / Formula weight: 561.65 / Formal charge: 0
Others

7q6q

Type: non-polymer / PDB classification: HETAIN / Three letter code: 8ZL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7Q6Q
History
Create componentNov 10, 2021
Initial releaseMar 16, 2022
Modify descriptorAug 22, 2022
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 3.385CNC(=O)CCC(=O)N1CCC[CH]1C(=O)N[CH]2COC(=O)c3ccccc3CSC[CH](NC2=O)C(=O)N(C)C
OpenEye OEToolkits 2.0.7CNC(=O)CCC(=O)N1CCCC1C(=O)NC2COC(=O)c3ccccc3CSCC(NC2=O)C(=O)N(C)C

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SMILES CANONICAL

CACTVS 3.385CNC(=O)CCC(=O)N1CCC[C@H]1C(=O)N[C@@H]2COC(=O)c3ccccc3CSC[C@@H](NC2=O)C(=O)N(C)C
OpenEye OEToolkits 2.0.7CNC(=O)CCC(=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 1.06InChI=1S/C26H35N5O7S/c1-27-21(32)10-11-22(33)31-12-6-9-20(31)24(35)28-18-13-38-26(37)17-8-5-4-7-16(17)14-39-15-19(29-23(18)34)25(36)30(2)3/h4-5,7-8,18-20H,6,9-15H2,1-3H3,(H,27,32)(H,28,35)(H,29,34)/t18-,19-,20+/m1/s1

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InChIKey

InChI 1.06DXVZHGSXTJTODF-AQNXPRMDSA-N

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PDB entries

Showing all 1 items

PDB-7q6q:
Keap1 compound complex

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