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- ChemComp-TUB: (1beta,1'alpha)-7',12'-dihydroxy-6,6'-dimethoxy-2,2',2'-trimethyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: TUB
NameName: (1beta,1'alpha)-7',12'-dihydroxy-6,6'-dimethoxy-2,2',2'-trimethyltubocuraran-2'-ium
Synonyms: d-tubocurarine

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Chemical information

Composition
Formula: C37H41N2O6 / Number of atoms: 86 / Formula weight: 609.731 / Formal charge: 1
Others

3pmz

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: TUB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3PMZ
History
Create componentNov 23, 2010
Other modificationDec 3, 2010
Modify descriptorJun 4, 2011
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 12.01Oc7ccc5cc7Oc1cc2c(cc1OC)CCN(C2Cc6ccc(Oc3c4c(cc(OC)c3O)CC[N+](C)(C)C4C5)cc6)C
CACTVS 3.370COc1cc2CC[N+](C)(C)[CH]3Cc4ccc(O)c(Oc5cc6[CH](Cc7ccc(Oc(c1O)c23)cc7)N(C)CCc6cc5OC)c4
OpenEye OEToolkits 1.7.0CN1CCc2cc(c3cc2C1Cc4ccc(cc4)Oc5c6c(cc(c5O)OC)CC[N+](C6Cc7ccc(c(c7)O3)O)(C)C)OC

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SMILES CANONICAL

CACTVS 3.370COc1cc2CC[N+](C)(C)[C@H]3Cc4ccc(O)c(Oc5cc6[C@H](Cc7ccc(Oc(c1O)c23)cc7)N(C)CCc6cc5OC)c4
OpenEye OEToolkits 1.7.0C[N@]1CCc2cc(c3cc2[C@@H]1Cc4ccc(cc4)Oc5c6c(cc(c5O)OC)CC[N+]([C@H]6Cc7ccc(c(c7)O3)O)(C)C)OC

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InChI

InChI 1.03InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-37-35-25(20-34(43-5)36(37)41)13-15-39(2,3)29(35)17-23-8-11-30(40)31(18-23)45-33/h6-11,18-21,28-29H,12-17H2,1-5H3,(H-,40,41)/p+1/t28-,29-/m0/s1

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InChIKey

InChI 1.03JFJZZMVDLULRGK-VMPREFPWSA-O

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PDB entries

Showing all 1 items

PDB-3pmz:
Crystal Structure of the Complex of Acetylcholine Binding Protein and d-tubocurarine

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