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- ChemComp-PN6: (3Z,6Z)-3-benzylidene-6-[(5-tert-butyl-1H-imidazol-4-yl)methylide... -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: PN6
NameName: (3Z,6Z)-3-benzylidene-6-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione
Synonyms: Plinabulin
Commentchemotherapy, anticancer, inhibitor*YM

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Chemical information

Composition
Formula: C19H20N4O2 / Number of atoms: 45 / Formula weight: 336.388 / Formal charge: 0
Others

5c8y

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PN6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5C8Y
History
Create componentAug 28, 2015
Initial releaseNov 4, 2015
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / ChemicalBook / DrugBank / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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 12.01[C@H](c1ncnc1C(C)(C)C)=C2NC(=O)C(NC2=O)=[C@H]c3ccccc3
CACTVS 3.385CC(C)(C)c1[nH]cnc1C=C2NC(=O)C(NC2=O)=Cc3ccccc3
OpenEye OEToolkits 1.9.2CC(C)(C)c1c(nc[nH]1)C=C2C(=O)NC(=Cc3ccccc3)C(=O)N2

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SMILES CANONICAL

CACTVS 3.385CC(C)(C)c1[nH]cnc1/C=C/2NC(=O)C(/NC/2=O)=C/c3ccccc3
OpenEye OEToolkits 1.9.2CC(C)(C)c1c(nc[nH]1)/C=C\2/C(=O)N/C(=C\c3ccccc3)/C(=O)N2

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InChI

InChI 1.03InChI=1S/C19H20N4O2/c1-19(2,3)16-13(20-11-21-16)10-15-18(25)22-14(17(24)23-15)9-12-7-5-4-6-8-12/h4-11H,1-3H3,(H,20,21)(H,22,25)(H,23,24)/b14-9-,15-10-

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InChIKey

InChI 1.03UNRCMCRRFYFGFX-TYPNBTCFSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3Z,6Z)-3-benzylidene-6-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione
OpenEye OEToolkits 1.9.2(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-(phenylmethylidene)piperazine-2,5-dione

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PDB entries

Showing all 4 items

PDB-5c8y:
Crystal structure of T2R-TTL-Plinabulin complex

PDB-5xi5:
Crystal structure of T2R-TTL-PO5 complex

PDB-6s8k:
Structure, Thermodynamics, and Kinetics of Plinabulin Binding to two Tubulin Isotypes

PDB-6s8l:
Structure, Thermodynamics, and Kinetics of Plinabulin Binding to two Tubulin Isotypes

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