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- ChemComp-CU9: 6,6',7',12'-tetramethoxy-2,2,2',2'-tetramethyltubocuraran-2,2'-diium -

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Basic information

EntryDatabase: PDB chemical components / ID: CU9
NameName: 6,6',7',12'-tetramethoxy-2,2,2',2'-tetramethyltubocuraran-2,2'-diium
Synonyms: metocurine

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Chemical information

Composition
Formula: C40H48N2O6 / Number of atoms: 96 / Formula weight: 652.819 / Formal charge: 2
Others

3peo

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CU9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3PEO
History
Create componentOct 29, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / CompTox / DrugBank / HMDB / KEGG_Ligand / Nikkaji / PubChem / 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 12.01O(c7ccc5cc7Oc1cc2c(cc1OC)CC[N+](C2Cc6ccc(Oc3c4c(cc(OC)c3OC)CC[N+](C)(C)C4C5)cc6)(C)C)C
CACTVS 3.370COc1ccc2C[CH]3c4c(CC[N+]3(C)C)cc(OC)c(OC)c4Oc5ccc(C[CH]6c7cc(Oc1c2)c(OC)cc7CC[N+]6(C)C)cc5
OpenEye OEToolkits 1.7.0C[N+]1(CCc2cc(c3cc2C1Cc4ccc(cc4)Oc5c6c(cc(c5OC)OC)CC[N+](C6Cc7ccc(c(c7)O3)OC)(C)C)OC)C

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SMILES CANONICAL

CACTVS 3.370COc1ccc2C[C@@H]3c4c(CC[N+]3(C)C)cc(OC)c(OC)c4Oc5ccc(C[C@H]6c7cc(Oc1c2)c(OC)cc7CC[N+]6(C)C)cc5
OpenEye OEToolkits 1.7.0C[N+]1(CCc2cc(c3cc2[C@@H]1Cc4ccc(cc4)Oc5c6c(cc(c5OC)OC)CC[N+]([C@@H]6Cc7ccc(c(c7)O3)OC)(C)C)OC)C

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InChI

InChI 1.03InChI=1S/C40H48N2O6/c1-41(2)17-15-27-22-34(44-6)36-24-30(27)31(41)19-25-9-12-29(13-10-25)47-40-38-28(23-37(45-7)39(40)46-8)16-18-42(3,4)32(38)20-26-11-14-33(43-5)35(21-26)48-36/h9-14,21-24,31-32H,15-20H2,1-8H3/q+2/t31-,32+/m0/s1

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InChIKey

InChI 1.03JFXBEKISTKFVAB-AJQTZOPKSA-N

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PDB entries

Showing all 1 items

PDB-3peo:
Crystal structure of acetylcholine binding protein complexed with metocurine

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