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- ChemComp-8XY: 6-bromo-N-(1H-indol-4-yl)-1-benzothiophene-2-carboxamide -

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Basic information

EntryDatabase: PDB chemical components / ID: 8XY
NameName: 6-bromo-N-(1H-indol-4-yl)-1-benzothiophene-2-carboxamide

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Chemical information

Composition
Formula: C17H11BrN2OS / Number of atoms: 33 / Formula weight: 371.251 / Formal charge: 0
Others

5v2e
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8XY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5V2E
History
Create componentMar 18, 2017
Initial releaseApr 1, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / PubChem / 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 12.01c4c3cc(C(Nc1cccc2nccc12)=O)sc3cc(Br)c4
CACTVS 3.385Brc1ccc2cc(sc2c1)C(=O)Nc3cccc4[nH]ccc34
OpenEye OEToolkits 2.0.6c1cc2c(cc[nH]2)c(c1)NC(=O)c3cc4ccc(cc4s3)Br

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SMILES CANONICAL

CACTVS 3.385Brc1ccc2cc(sc2c1)C(=O)Nc3cccc4[nH]ccc34
OpenEye OEToolkits 2.0.6c1cc2c(cc[nH]2)c(c1)NC(=O)c3cc4ccc(cc4s3)Br

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InChI

InChI 1.03InChI=1S/C17H11BrN2OS/c18-11-5-4-10-8-16(22-15(10)9-11)17(21)20-14-3-1-2-13-12(14)6-7-19-13/h1-9,19H,(H,20,21)

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InChIKey

InChI 1.03REBSMDZUSJUELV-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-bromo-N-(1H-indol-4-yl)-1-benzothiophene-2-carboxamide
OpenEye OEToolkits 2.0.66-bromanyl-~{N}-(1~{H}-indol-4-yl)-1-benzothiophene-2-carboxamide

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PDB entries

Showing all 1 items

PDB-6pgr:
Cocomplex structure of Deoxyhypusine synthase with inhibitor 6-BROMO-N-(1H-INDOL-4-YL)-1-BENZOTHIOPHENE-2-CARBOXAMIDE

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