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- ChemComp-9Z7: (3E,7aR,12aS)-3-[(1H-imidazol-4-yl)methylidene]-6,12-dimethoxy-7a... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9Z7
NameName: (3E,7aR,12aS)-3-[(1H-imidazol-4-yl)methylidene]-6,12-dimethoxy-7a-(2-methylbut-3-en-2-yl)-7a,12-dihydro-1H,5H-imidazo[1
Synonyms: oxaline
Commentanticancer*YM

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Chemical information

Composition
Formula: C24H25N5O4 / Number of atoms: 58 / Formula weight: 447.486 / Formal charge: 0
Others

5w7r

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9Z7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5W7R
History
Create componentJun 27, 2017
Modify value orderJun 28, 2017
Initial releaseJul 4, 2018
Modify synonymsJun 5, 2020
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

ACDLabs 12.01c15ccccc1C4(C3(NC(\C(=C/c2cncn2)N3C(C(=C4)OC)=O)=O)N5OC)C(C)([C@H]=C)C
CACTVS 3.385CON1c2ccccc2[C]3(C=C(OC)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)OC

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SMILES CANONICAL

CACTVS 3.385CON1c2ccccc2[C@@]3(C=C(OC)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)OC

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InChI

InChI 1.03InChI=1S/C24H25N5O4/c1-6-22(2,3)23-12-19(32-4)21(31)28-18(11-15-13-25-14-26-15)20(30)27-24(23,28)29(33-5)17-10-8-7-9-16(17)23/h6-14H,1H2,2-5H3,(H,25,26)(H,27,30)/b18-11+/t23-,24-/m0/s1

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InChIKey

InChI 1.03SOHAVULMGIITDH-ZXPSTKSJSA-N

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PDB entries

Showing all 1 items

PDB-5w7r:
Crystal structure of OxaC in complex with SAH and oxaline

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