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- ChemComp-TC9: D-TUBOCURARINE -

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Basic information

EntryDatabase: PDB chemical components / ID: TC9
NameName: D-tubocurarine

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Chemical information

Composition
Formula: C37H42N2O6 / Number of atoms: 87 / Formula weight: 610.739 / Formal charge: 2
Others

2xyt

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: TC9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2XYT
History
Create componentNov 19, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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 3.352COc1cc2CC[N+](C)(C)[CH]3Cc4ccc(O)c(Oc5cc6[CH](Cc7ccc(Oc(c1O)c23)cc7)[NH+](C)CCc6cc5OC)c4
OpenEye OEToolkits 1.6.1C[NH+]1CCc2cc(c3cc2C1Cc4ccc(cc4)Oc5c6c(cc(c5O)OC)CC[N+](C6Cc7ccc(c(c7)O3)O)(C)C)OC

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SMILES CANONICAL

CACTVS 3.352COc1cc2CC[N+](C)(C)[C@@H]3Cc4ccc(O)c(Oc5cc6[C@H](Cc7ccc(Oc(c1O)c23)cc7)[NH+](C)CCc6cc5OC)c4
OpenEye OEToolkits 1.6.1C[N@H+]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+2/t28-,29+/m0/s1

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InChIKey

InChI 1.03JFJZZMVDLULRGK-URLMMPGGSA-P

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PDB entries

Showing all 3 items

PDB-2xyt:
Crystal structure of Aplysia californica AChBP in complex with d- tubocurarine

PDB-7sms:
Cryo-EM structure of Torpedo acetylcholine receptor in complex with d-tubocurarine

PDB-7smt:
Cryo-EM structure of Torpedo acetylcholine receptor in complex with d-tubocurarine and carbachol

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