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- ChemComp-7TB: 2-[diethyl(methyl)-$l^{4}-azanyl]ethyl 4-[(2-octoxyphenyl)carbony... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7TB
NameName: 2-[diethyl(methyl)-$l^{4}-azanyl]ethyl 4-[(2-octoxyphenyl)carbonylamino]benzoate

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Chemical information

Composition
Formula: C29H43N2O4 / Number of atoms: 78 / Formula weight: 483.663 / Formal charge: 1
Others

7wlk

Type: non-polymer / PDB classification: HETAIN / Three letter code: 7TB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7WLK
History
Create componentMar 1, 2022
Initial releaseMay 4, 2022
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CCCCCCCCOc1ccccc1C(=O)Nc2ccc(cc2)C(=O)OCC[N+](C)(CC)CC
OpenEye OEToolkits 2.0.7CCCCCCCCOc1ccccc1C(=O)Nc2ccc(cc2)C(=O)OCC[N+](C)(CC)CC

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SMILES CANONICAL

CACTVS 3.385CCCCCCCCOc1ccccc1C(=O)Nc2ccc(cc2)C(=O)OCC[N+](C)(CC)CC
OpenEye OEToolkits 2.0.7CCCCCCCCOc1ccccc1C(=O)Nc2ccc(cc2)C(=O)OCC[N+](C)(CC)CC

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InChI

InChI 1.03InChI=1S/C29H42N2O4/c1-5-8-9-10-11-14-22-34-27-16-13-12-15-26(27)28(32)30-25-19-17-24(18-20-25)29(33)35-23-21-31(4,6-2)7-3/h12-13,15-20H,5-11,14,21-23H2,1-4H3/p+1

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InChIKey

InChI 1.03NQHNLNLJPDMBFN-UHFFFAOYSA-O

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PDB entries

Showing all 1 items

PDB-7wlk:
CryoEM structure of human low-voltage activated T-type calcium channel Cav3.3 in complex with Otilonium Bromide(OB)

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