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- ChemComp-XTZ: 4-{[(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)methyl]amino}-... -

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Basic information

EntryDatabase: PDB chemical components / ID: XTZ
NameName: 4-{[(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)methyl]amino}-N-(1,3-thiazol-2-yl)benzenesulfonamide

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Chemical information

Composition
Formula: C16H16N8O3S2 / Number of atoms: 45 / Formula weight: 432.48 / Formal charge: 0
Others

3tye

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: XTZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3TYE
History
Create componentOct 14, 2011
External linksUniChem / ChemSpider / Brenda / PubChem / 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

ACDLabs 12.01O=S(=O)(Nc1nccs1)c4ccc(NCC3=NC2=C(N=C(N)NC2=O)NC3)cc4
CACTVS 3.370NC1=NC2=C(N=C(CNc3ccc(cc3)[S](=O)(=O)Nc4sccn4)CN2)C(=O)N1
OpenEye OEToolkits 1.7.2c1cc(ccc1NCC2=NC3=C(NC2)N=C(NC3=O)N)S(=O)(=O)Nc4nccs4

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SMILES CANONICAL

CACTVS 3.370NC1=NC2=C(N=C(CNc3ccc(cc3)[S](=O)(=O)Nc4sccn4)CN2)C(=O)N1
OpenEye OEToolkits 1.7.2c1cc(ccc1NCC2=NC3=C(NC2)N=C(NC3=O)N)S(=O)(=O)Nc4nccs4

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InChI

InChI 1.03InChI=1S/C16H16N8O3S2/c17-15-22-13-12(14(25)23-15)21-10(8-20-13)7-19-9-1-3-11(4-2-9)29(26,27)24-16-18-5-6-28-16/h1-6,19H,7-8H2,(H,18,24)(H4,17,20,22,23,25)

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InChIKey

InChI 1.03XKJZNFKQXDBJHJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-{[(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)methyl]amino}-N-(1,3-thiazol-2-yl)benzenesulfonamide
OpenEye OEToolkits 1.7.24-[(2-azanyl-4-oxidanylidene-7,8-dihydro-3H-pteridin-6-yl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide

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PDB entries

Showing all 4 items

PDB-3tye:
Dihydropteroate Synthase in complex with DHP-STZ

PDB-6jwu:
Crystal structure of Plasmodium falciparum HPPK-DHPS wild type with STZ-DHP

PDB-6jwv:
Crystal structure of Plasmodium falciparum HPPK-DHPS A437G with STZ-DHP

PDB-6jww:
Crystal structure of Plasmodium falciparum HPPK-DHPS S436F/A437G/A613T triple mutant with STZ-DHP

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