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- ChemComp-TSW: 2-[4-oxidanylidene-3-(2-phenylethyl)pteridin-2-yl]sulfanyl-~{N}-(... -

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Basic information

EntryDatabase: PDB chemical components / ID: TSW
NameName: 2-[4-oxidanylidene-3-(2-phenylethyl)pteridin-2-yl]sulfanyl-~{N}-(1,3-thiazol-2-yl)ethanamide

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Chemical information

Composition
Formula: C19H16N6O2S2 / Number of atoms: 45 / Formula weight: 424.499 / Formal charge: 0
Others

7bi8
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: TSW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7BI8
History
Create componentJan 13, 2021
Initial releaseAug 31, 2022
External linksUniChem / ChemSpider / 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

CACTVS 3.385O=C(CSC1=Nc2nccnc2C(=O)N1CCc3ccccc3)Nc4sccn4
OpenEye OEToolkits 2.0.7c1ccc(cc1)CCN2C(=O)c3c(nccn3)N=C2SCC(=O)Nc4nccs4

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SMILES CANONICAL

CACTVS 3.385O=C(CSC1=Nc2nccnc2C(=O)N1CCc3ccccc3)Nc4sccn4
OpenEye OEToolkits 2.0.7c1ccc(cc1)CCN2C(=O)c3c(nccn3)N=C2SCC(=O)Nc4nccs4

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InChI

InChI 1.03InChI=1S/C19H16N6O2S2/c26-14(23-18-22-9-11-28-18)12-29-19-24-16-15(20-7-8-21-16)17(27)25(19)10-6-13-4-2-1-3-5-13/h1-5,7-9,11H,6,10,12H2,(H,22,23,26)

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InChIKey

InChI 1.03ANHMCIKPOJARRV-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8a9i:
PI3KC2a core in complex with PITCOIN1

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