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- ChemComp-U5E: N-methyl-4,5-dihydrobenzo[g]benzothiophene-2-carboxamide -

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Basic information

EntryDatabase: PDB chemical components / ID: U5E
NameName: N-methyl-4,5-dihydrobenzo[g]benzothiophene-2-carboxamide
Synonyms: ~{N}-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide; N-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide; N-Methyl-4,5-dihydronaphtho[1,2-b]thiophene-2-carboxamide; N-methyl- ...Synonyms: ~{N}-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide; N-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide; N-Methyl-4,5-dihydronaphtho[1,2-b]thiophene-2-carboxamide; N-methyl-4,5-dihydrobenzo[g]benzothiophene-2-carboxamide; N-methyl-4H,5H-naphtho[1,2-b]thiophene-2-carboxamide

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Chemical information

Composition
Formula: C14H13NOS / Number of atoms: 30 / Formula weight: 243.324 / Formal charge: 0
Others

7bnd

Type: non-polymer / PDB classification: HETAIN / Three letter code: U5E / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7BND
History
Create componentJan 22, 2021
Modify parent residueFeb 1, 2021
Initial releaseMar 2, 2022
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / SureChEMBL / 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 3.385CNC(=O)c1sc2c(CCc3ccccc23)c1
OpenEye OEToolkits 2.0.7CNC(=O)c1cc2c(s1)-c3ccccc3CC2

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SMILES CANONICAL

CACTVS 3.385CNC(=O)c1sc2c(CCc3ccccc23)c1
OpenEye OEToolkits 2.0.7CNC(=O)c1cc2c(s1)-c3ccccc3CC2

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InChI

InChI 1.03InChI=1S/C14H13NOS/c1-15-14(16)12-8-10-7-6-9-4-2-3-5-11(9)13(10)17-12/h2-5,8H,6-7H2,1H3,(H,15,16)

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InChIKey

InChI 1.03ADOUOUVBTDMDIV-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7bnd:
Notum_Fragment41 (N-methyl-4,5-dihydronaphtho,2-bthiophene-2-carboxamide)

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