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- ChemComp-1UE: 2-amino-5-(phenylsulfanyl)-3,9-dihydro-4H-pyrimido[4,5-b]indol-4-one -

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Basic information

EntryDatabase: PDB chemical components / ID: 1UE
NameName: 2-amino-5-(phenylsulfanyl)-3,9-dihydro-4H-pyrimido[4,5-b]indol-4-one

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Chemical information

Composition
Formula: C16H12N4OS / Number of atoms: 34 / Formula weight: 308.358 / Formal charge: 0
Others

4ky4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1UE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4KY4
History
Create componentJun 7, 2013
Initial releaseAug 6, 2014
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

ACDLabs 12.01O=C3c4c2c(Sc1ccccc1)cccc2nc4N=C(N)N3
CACTVS 3.370NC1=Nc2[nH]c3cccc(Sc4ccccc4)c3c2C(=O)N1
OpenEye OEToolkits 1.7.6c1ccc(cc1)Sc2cccc3c2c4c([nH]3)N=C(NC4=O)N

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SMILES CANONICAL

CACTVS 3.370NC1=Nc2[nH]c3cccc(Sc4ccccc4)c3c2C(=O)N1
OpenEye OEToolkits 1.7.6c1ccc(cc1)Sc2cccc3c2c4c([nH]3)N=C(NC4=O)N

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InChI

InChI 1.03InChI=1S/C16H12N4OS/c17-16-19-14-13(15(21)20-16)12-10(18-14)7-4-8-11(12)22-9-5-2-1-3-6-9/h1-8H,(H4,17,18,19,20,21)

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InChIKey

InChI 1.03RURPYDOTPJEGPP-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-amino-5-(phenylsulfanyl)-3,9-dihydro-4H-pyrimido[4,5-b]indol-4-one
OpenEye OEToolkits 1.7.62-azanyl-5-phenylsulfanyl-3,9-dihydropyrimido[4,5-b]indol-4-one

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PDB entries

Showing all 1 items

PDB-4ky4:
Crystal structure of non-classical TS inhibitor 2 in complex with Toxoplasma gondii TS-DHFR

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