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- ChemComp-E3J: ~{N}-(2-morpholin-4-ylethyl)-2-sulfanyl-benzamide -

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Basic information

EntryDatabase: PDB chemical components / ID: E3J
NameName: ~{N}-(2-morpholin-4-ylethyl)-2-sulfanyl-benzamide

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Chemical information

Composition
Formula: C13H18N2O2S / Number of atoms: 36 / Formula weight: 266.359 / Formal charge: 0
Others

7ql7

Type: non-polymer / PDB classification: HETAIN / Three letter code: E3J / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7QL7
History
Create componentDec 23, 2021
Modify descriptorAug 22, 2022
Initial releaseNov 23, 2022
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 3.385Sc1ccccc1C(=O)NCCN2CCOCC2
OpenEye OEToolkits 2.0.7c1ccc(c(c1)C(=O)NCCN2CCOCC2)S

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SMILES CANONICAL

CACTVS 3.385Sc1ccccc1C(=O)NCCN2CCOCC2
OpenEye OEToolkits 2.0.7c1ccc(c(c1)C(=O)NCCN2CCOCC2)S

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InChI

InChI 1.06InChI=1S/C13H18N2O2S/c16-13(11-3-1-2-4-12(11)18)14-5-6-15-7-9-17-10-8-15/h1-4,18H,5-10H2,(H,14,16)

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InChIKey

InChI 1.06ZLDHBHAHQHKIKU-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7ql7:
Crystal structure of YTHDF1 YTH domain in complex with the ebsulfur derivative compound 9

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