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- ChemComp-CKL: 4-[(2-azanyl-4-oxidanylidene-7,8-dihydro-3~{H}-pteridin-6-yl)meth... -

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Basic information

EntryDatabase: PDB chemical components / ID: CKL
NameName: 4-[(2-azanyl-4-oxidanylidene-7,8-dihydro-3~{H}-pteridin-6-yl)methylamino]-~{N}-(5,6-dimethoxypyrimidin-4-yl)benzenesulfonamide

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Chemical information

Composition
Formula: C19H21N9O5S / Number of atoms: 55 / Formula weight: 487.492 / Formal charge: 0
Others

6jwx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CKL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6JWX
History
Create componentApr 25, 2019
Initial releaseFeb 12, 2020
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 3.385COc1ncnc(N[S](=O)(=O)c2ccc(NCC3=NC4=C(NC3)N=C(N)NC4=O)cc2)c1OC
OpenEye OEToolkits 2.0.6COc1c(ncnc1OC)NS(=O)(=O)c2ccc(cc2)NCC3=NC4=C(NC3)N=C(NC4=O)N

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SMILES CANONICAL

CACTVS 3.385COc1ncnc(N[S](=O)(=O)c2ccc(NCC3=NC4=C(NC3)N=C(N)NC4=O)cc2)c1OC
OpenEye OEToolkits 2.0.6COc1c(ncnc1OC)NS(=O)(=O)c2ccc(cc2)NCC3=NC4=C(NC3)N=C(NC4=O)N

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InChI

InChI 1.03InChI=1S/C19H21N9O5S/c1-32-14-16(23-9-24-18(14)33-2)28-34(30,31)12-5-3-10(4-6-12)21-7-11-8-22-15-13(25-11)17(29)27-19(20)26-15/h3-6,9,21H,7-8H2,1-2H3,(H,23,24,28)(H4,20,22,26,27,29)

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InChIKey

InChI 1.03YQBRQWRFWGQPMG-UHFFFAOYSA-N

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PDB entries

Showing all 3 items

PDB-6jwx:
Crystal structure of Plasmodium falciparum HPPK-DHPS wild type with SDX-DHP

PDB-6jwy:
Crystal structure of Plasmodium falciparum HPPK-DHPS A437G with SDX-DHP

PDB-6jwz:
Crystal structure of Plasmodium falciparum HPPK-DHPS S436F/A437G/A613S triple mutant with SDX-DHP

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