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- ChemComp-IUF: ~{O}9-methyl ~{O}4-[2,2,2-tris(chloranyl)ethyl] (5~{a}~{S},6~{a}~... -

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Basic information

EntryDatabase: PDB chemical components / ID: IUF
NameName: ~{O}9-methyl ~{O}4-[2,2,2-tris(chloranyl)ethyl] (5~{a}~{S},6~{a}~{S},9~{R},10~{a}~{S})-7-methyl-3-nitro-5,5~{a},6,6~{a},8,9,10,10~{a}-octahydroindolo[4,3-fg]quinoline-4,9-dicarboxylate

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Chemical information

Composition
Formula: C20H22Cl3N3O6 / Number of atoms: 54 / Formula weight: 506.764 / Formal charge: 0
Others

7zga

Type: non-polymer / PDB classification: HETAIN / Three letter code: IUF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7ZGA
History
Create componentApr 13, 2022
Modify descriptorAug 22, 2022
Initial releaseJan 25, 2023
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 3.385COC(=O)[CH]1C[CH]2[CH](C[CH]3CN(C(=O)OCC(Cl)(Cl)Cl)c4c(ccc2c34)[N+]([O-])=O)N(C)C1
OpenEye OEToolkits 2.0.7CN1CC(CC2C1CC3CN(c4c3c2ccc4[N+](=O)[O-])C(=O)OCC(Cl)(Cl)Cl)C(=O)OC

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SMILES CANONICAL

CACTVS 3.385COC(=O)[C@@H]1C[C@@H]2[C@H](C[C@@H]3CN(C(=O)OCC(Cl)(Cl)Cl)c4c(ccc2c34)[N+]([O-])=O)N(C)C1
OpenEye OEToolkits 2.0.7CN1C[C@@H](C[C@@H]2[C@@H]1C[C@@H]3CN(c4c3c2ccc4[N+](=O)[O-])C(=O)OCC(Cl)(Cl)Cl)C(=O)OC

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InChI

InChI 1.06InChI=1S/C20H22Cl3N3O6/c1-24-7-11(18(27)31-2)5-13-12-3-4-14(26(29)30)17-16(12)10(6-15(13)24)8-25(17)19(28)32-9-20(21,22)23/h3-4,10-11,13,15H,5-9H2,1-2H3/t10-,11-,13+,15+/m1/s1

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InChIKey

InChI 1.06NQHZXZRFBLSAPZ-ZSEWYUTFSA-N

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PDB entries

Showing all 1 items

PDB-7zga:
Structure of yeast Sec14p with ergoline

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