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- ChemComp-ETJ: (3S,4R)-2,2-dimethyl-3-oxidanyl-4-(2-oxidanylidenepyrrolidin-1-yl... -

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Basic information

EntryDatabase: PDB chemical components / ID: ETJ
NameName: (3S,4R)-2,2-dimethyl-3-oxidanyl-4-(2-oxidanylidenepyrrolidin-1-yl)-3,4-dihydrochromene-6-carbonitrile
Synonyms: Levcromakalim

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Chemical information

Composition
Formula: C16H18N2O3 / Number of atoms: 39 / Formula weight: 286.326 / Formal charge: 0
Others

7vlt

Type: non-polymer / PDB classification: HETAIN / Three letter code: ETJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7VLT
History
Create componentApr 22, 2022
Initial releaseMay 18, 2022
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChemicalBook / CompTox / DrugBank / KEGG_Ligand / Nikkaji / PubChem / PubChem_TPharma / 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

CACTVS 3.385CC1(C)Oc2ccc(cc2[CH]([CH]1O)N3CCCC3=O)C#N
OpenEye OEToolkits 2.0.7CC1(C(C(c2cc(ccc2O1)C#N)N3CCCC3=O)O)C

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SMILES CANONICAL

CACTVS 3.385CC1(C)Oc2ccc(cc2[C@H]([C@@H]1O)N3CCCC3=O)C#N
OpenEye OEToolkits 2.0.7CC1([C@H]([C@@H](c2cc(ccc2O1)C#N)N3CCCC3=O)O)C

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InChI

InChI 1.03InChI=1S/C16H18N2O3/c1-16(2)15(20)14(18-7-3-4-13(18)19)11-8-10(9-17)5-6-12(11)21-16/h5-6,8,14-15,20H,3-4,7H2,1-2H3/t14-,15+/m1/s1

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InChIKey

InChI 1.03TVZCRIROJQEVOT-CABCVRRESA-N

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PDB entries

Showing all 1 items

PDB-7vlt:
Structure of SUR2B in complex with Mg-ATP/ADP and levcromakalim

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