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- ChemComp-9SR: (1R,5R,6R,7R,9S,11S,12S,13S,14S)-3-amino-14-(hydroxymethyl)-8,10-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9SR
NameName: (1R,5R,6R,7R,9S,11S,12S,13S,14S)-3-amino-14-(hydroxymethyl)-8,10-dioxa-2,4-diazatetracyclo[7.3.1.1~7,11~.0~1,6~]tetradec-3-ene-5,9,12,13,14-pentol (non-preferred name)
Synonyms: Tetrodotoxin
Commenttoxin*YM

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Chemical information

Composition
Formula: C11H17N3O8 / Number of atoms: 39 / Formula weight: 319.268 / Formal charge: 0
Others

6a95

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9SR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6A95
History
Other modificationJul 18, 2018
Initial releaseAug 8, 2018
Modify synonymsMar 1, 2021
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 12.01N1C32C(C(N=C1N)O)C4C(CO)(C(C2O)OC(C3O)(O4)O)O
CACTVS 3.385NC1=N[CH](O)[CH]2[CH]3O[C]4(O)O[CH]([CH](O)[C]2(N1)[CH]4O)[C]3(O)CO
OpenEye OEToolkits 2.0.6C(C1(C2C3C(N=C(NC34C(C1OC(C4O)(O2)O)O)N)O)O)O

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SMILES CANONICAL

CACTVS 3.385NC1=N[C@H](O)[C@H]2[C@H]3O[C@]4(O)O[C@@H]([C@@H](O)[C@@]2(N1)[C@@H]4O)[C@]3(O)CO
OpenEye OEToolkits 2.0.6C([C@@]1([C@H]2[C@@H]3[C@H](N=C(N[C@@]34[C@@H]([C@@H]1O[C@]([C@H]4O)(O2)O)O)N)O)O)O

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InChI

InChI 1.03InChI=1S/C11H17N3O8/c12-8-13-6(17)2-4-9(19,1-15)5-3(16)10(2,14-8)7(18)11(20,21-4)22-5/h2-7,15-20H,1H2,(H3,12,13,14)/t2-,3-,4-,5+,6-,7+,9+,10-,11+/m1/s1

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InChIKey

InChI 1.03CFMYXEVWODSLAX-QOZOJKKESA-N

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PDB entries

Showing all 5 items

PDB-6a95:
Complex of voltage-gated sodium channel NavPaS from American cockroach Periplaneta americana bound with tetrodotoxin and Dc1a

PDB-6j8i:
Structure of human voltage-gated sodium channel Nav1.7 in complex with auxiliary beta subunits, ProTx-II and tetrodotoxin (Y1755 up)

PDB-6j8j:
Structure of human voltage-gated sodium channel Nav1.7 in complex with auxiliary beta subunits, ProTx-II and tetrodotoxin (Y1755 down)

PDB-7w9m:
Cryo-EM structure of human Nav1.7(E406K) in complex with auxiliary beta subunits, ProTx-II and tetrodotoxin (S6IV pi helix conformer)

PDB-9ith:
Nav1.5 in complex with TTX

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