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- ChemComp-WMK: (1R,2S,3S,4R,5R,9S,11S,12S,14R)-7-amino-2,4,12-trihydroxy-2-(hydr... -

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Basic information

EntryDatabase: PDB chemical components / ID: WMK
NameName: (1R,2S,3S,4R,5R,9S,11S,12S,14R)-7-amino-2,4,12-trihydroxy-2-(hydroxymethyl)-10,13,15-trioxa-6,8-diazapentacyclo[7.4.1.1~3,12~.0~5,11~.0~5,14~]pentadec-7-en-8-ium (non-preferred name)
Synonyms: 4,9-anhydro-tetrodotoxin

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Chemical information

Composition
Formula: C11H15N3O7 / Number of atoms: 36 / Formula weight: 301.253 / Formal charge: 0
Others

8gz2

Type: non-polymer / PDB classification: HETAIN / Three letter code: WMK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8GZ2
History
Create componentSep 29, 2022
Initial releaseMar 8, 2023
External linksUniChem / ChemSpider / PubChem / PubChem_TPharma / 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 12.01NC=1NC23C(O)C4OC5(O)OC(C2C(OC35)N=1)C4(O)CO
CACTVS 3.385NC1=N[CH]2O[CH]3[C]4(O)O[CH]5[CH](O)[C]3(N1)[CH]2[CH](O4)[C]5(O)CO
OpenEye OEToolkits 2.0.7C(C1(C2C3C4N=C(NC35C(C1OC(C5O4)(O2)O)O)N)O)O

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SMILES CANONICAL

CACTVS 3.385NC1=N[C@H]2O[C@@H]3[C@@]4(O)O[C@H]5[C@H](O)[C@]3(N1)[C@@H]2[C@@H](O4)[C@@]5(O)CO
OpenEye OEToolkits 2.0.7C([C@@]1([C@H]2[C@@H]3[C@H]4N=C(N[C@@]35[C@H]([C@@H]1O[C@]([C@H]5O4)(O2)O)O)N)O)O

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InChI

InChI 1.06InChI=1S/C11H15N3O7/c12-8-13-6-2-4-9(17,1-15)5-3(16)10(2,14-8)7(19-6)11(18,20-4)21-5/h2-7,15-18H,1H2,(H3,12,13,14)/t2-,3+,4-,5+,6+,7+,9+,10-,11+/m1/s1

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InChIKey

InChI 1.06STNXQECXKDMLJK-LQRXLWILSA-N

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PDB entries

Showing all 1 items

PDB-8gz2:
Cryo-EM structure of human NaV1.6/beta1/beta2-4,9-anhydro-tetrodotoxin

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