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- ChemComp-GQB: ~{N}-[(2-azanyl-3~{H}-1,3-benzothiazol-6-yl)methyl]-1~{H}-indole-... -

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Basic information

EntryDatabase: PDB chemical components / ID: GQB
NameName: ~{N}-[(2-azanyl-3~{H}-1,3-benzothiazol-6-yl)methyl]-1~{H}-indole-2-carboxamide

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Chemical information

Composition
Formula: C17H16N4OS / Number of atoms: 39 / Formula weight: 324.4 / Formal charge: 0
Others

6ht3
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GQB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6HT3
History
Create componentOct 3, 2018
Initial releaseApr 10, 2019
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 3.385NC1=[SH]c2cc(CNC(=O)c3[nH]c4ccccc4c3)ccc2N1
OpenEye OEToolkits 2.0.6c1ccc2c(c1)cc([nH]2)C(=O)NCc3ccc4c(c3)S=C(N4)N

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SMILES CANONICAL

CACTVS 3.385NC1=[SH]c2cc(CNC(=O)c3[nH]c4ccccc4c3)ccc2N1
OpenEye OEToolkits 2.0.6c1ccc2c(c1)cc([nH]2)C(=O)NCc3ccc4c(c3)S=C(N4)N

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InChI

InChI 1.03InChI=1S/C17H16N4OS/c18-17-21-13-6-5-10(7-15(13)23-17)9-19-16(22)14-8-11-3-1-2-4-12(11)20-14/h1-8,20-21,23H,9,18H2,(H,19,22)

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InChIKey

InChI 1.03GAUGHKFDIIXTPX-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6qxa:
Structure of membrane bound pyrophosphatase from Thermotoga maritima in complex with imidodiphosphate and N-[(2-amino-6-benzothiazolyl)methyl]-1H-indole-2-carboxamide (ATC)

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