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- ChemComp-9Z1: (3E,7aR,12aS)-6-hydroxy-3-[(1H-imidazol-4-yl)methylidene]-12-meth... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9Z1
NameName: (3E,7aR,12aS)-6-hydroxy-3-[(1H-imidazol-4-yl)methylidene]-12-methoxy-7a-(2-methylbut-3-en-2-yl)-7a,12-dihydro-1H,5H-imidazo[1',2':1,2]pyrido[2,3-b]indole-2,5(3H)-dione
Synonyms: Meleagrin
Commentinhibitor, alkaloid*YM

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Chemical information

Composition
Formula: C23H23N5O4 / Number of atoms: 55 / Formula weight: 433.46 / Formal charge: 0
Others

5w7s

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9Z1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5W7S
History
Create componentJun 27, 2017
Initial releaseJun 27, 2018
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / ChemicalBook / CompTox / Nikkaji / PubChem / 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 12.01CC(C)(C35C2(NC(\C(=C/c1cncn1)N2C(C(=C3)O)=O)=O)N(c4ccccc45)OC)/C=C
CACTVS 3.385CON1c2ccccc2[C]3(C=C(O)C(=O)N4C(=Cc5c[nH]cn5)C(=O)N[C]134)C(C)(C)C=C
OpenEye OEToolkits 2.0.6CC(C)(C=C)C12C=C(C(=O)N3C1(NC(=O)C3=Cc4c[nH]cn4)N(c5c2cccc5)OC)O

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SMILES CANONICAL

CACTVS 3.385CON1c2ccccc2[C@@]3(C=C(O)C(=O)N4C(=C/c5c[nH]cn5)/C(=O)N[C@@]134)C(C)(C)C=C
OpenEye OEToolkits 2.0.6CC(C)(C=C)[C@@]12C=C(C(=O)N\3[C@]1(NC(=O)/C3=C\c4c[nH]cn4)N(c5c2cccc5)OC)O

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InChI

InChI 1.03InChI=1S/C23H23N5O4/c1-5-21(2,3)22-11-18(29)20(31)27-17(10-14-12-24-13-25-14)19(30)26-23(22,27)28(32-4)16-9-7-6-8-15(16)22/h5-13,29H,1H2,2-4H3,(H,24,25)(H,26,30)/b17-10+/t22-,23-/m0/s1

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InChIKey

InChI 1.03JTJJJLSLKZFEPJ-ZAYCRUKZSA-N

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PDB entries

Showing all 1 items

PDB-5w7s:
Crystal structure of OxaC in complex with sinefungin and meleagrin

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