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- ChemComp-7MI: methyl -

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Basic information

EntryDatabase: PDB chemical components / ID: 7MI
NameName: methyl / Synonyms: methyl

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Chemical information

Composition
Formula: C26H34O8 / Number of atoms: 68 / Formula weight: 474.543 / Formal charge: 0
Others

5wqg

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7MI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5WQG
History
Create componentDec 6, 2016
Modify nameJul 18, 2017
Initial releaseJul 26, 2017
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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)[C]1(C)OC(=O)[CH]2[C]3(C)[CH](O)C(=O)[CH]4C(C)(C)C(=O)CC[C]4(C)[CH]3CC(=C)[C]2(C)C1=O
OpenEye OEToolkits 2.0.6CC1(C2C(=O)C(C3(C(C2(CCC1=O)C)CC(=C)C4(C3C(=O)OC(C4=O)(C)C(=O)OC)C)C)O)C

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SMILES CANONICAL

CACTVS 3.385COC(=O)[C@@]1(C)OC(=O)[C@@H]2[C@@]3(C)[C@H](O)C(=O)[C@@H]4C(C)(C)C(=O)CC[C@@]4(C)[C@@H]3CC(=C)[C@@]2(C)C1=O
OpenEye OEToolkits 2.0.6C[C@@]12CCC(=O)C([C@H]1C(=O)[C@H]([C@]3([C@H]2CC(=C)[C@@]4([C@@H]3C(=O)O[C@](C4=O)(C)C(=O)OC)C)C)O)(C)C

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InChI

InChI 1.03InChI=1S/C26H34O8/c1-12-11-13-23(4)10-9-14(27)22(2,3)16(23)15(28)18(29)25(13,6)17-19(30)34-26(7,21(32)33-8)20(31)24(12,17)5/h13,16-18,29H,1,9-11H2,2-8H3/t13-,16+,17-,18+,23-,24+,25-,26-/m0/s1

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InChIKey

InChI 1.03VOCWMGRIYMFSCC-MVORVNTJSA-N

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PDB entries

Showing all 1 items

PDB-5wqg:
Structure of fungal meroterpenoid isomerase Trt14 complexed with terretonin D

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