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- ChemComp-D05: 6-(3,4-DIHYDROXYBENZYL)-3-ETHYL-1-(2,4,6-TRICHLOROPHENYL)-1H-PYRA... -

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Basic information

EntryDatabase: PDB chemical components / ID: D05
NameName: 6-(3,4-dihydroxybenzyl)-3-ethyl-1-(2,4,6-trichlorophenyl)-1H-pyrazolo[3,4-D]pyrimidin-4(5H)-one
Synonyms: DIN-232305

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Chemical information

Composition
Formula: C20H15Cl3N4O3 / Number of atoms: 45 / Formula weight: 465.717 / Formal charge: 0
Others

2b54

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: D05 / Model coordinates PDB-ID: 2B54
History
Create componentSep 28, 2005
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / DrugBank / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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 10.04Clc1cc(Cl)cc(Cl)c1n4nc(c2c4N=C(NC2=O)Cc3ccc(O)c(O)c3)CC
CACTVS 3.341CCc1nn(c2N=C(Cc3ccc(O)c(O)c3)NC(=O)c12)c4c(Cl)cc(Cl)cc4Cl
OpenEye OEToolkits 1.5.0CCc1c2c(n(n1)c3c(cc(cc3Cl)Cl)Cl)N=C(NC2=O)Cc4ccc(c(c4)O)O

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SMILES CANONICAL

CACTVS 3.341CCc1nn(c2N=C(Cc3ccc(O)c(O)c3)NC(=O)c12)c4c(Cl)cc(Cl)cc4Cl
OpenEye OEToolkits 1.5.0CCc1c2c(n(n1)c3c(cc(cc3Cl)Cl)Cl)N=C(NC2=O)Cc4ccc(c(c4)O)O

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InChI

InChI 1.03InChI=1S/C20H15Cl3N4O3/c1-2-13-17-19(27(26-13)18-11(22)7-10(21)8-12(18)23)24-16(25-20(17)30)6-9-3-4-14(28)15(29)5-9/h3-5,7-8,28-29H,2,6H2,1H3,(H,24,25,30)

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InChIKey

InChI 1.03OPRAIFVPXXVXDL-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.046-(3,4-dihydroxybenzyl)-3-ethyl-1-(2,4,6-trichlorophenyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
OpenEye OEToolkits 1.5.06-[(3,4-dihydroxyphenyl)methyl]-3-ethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[4,5-e]pyrimidin-4-one

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PDB entries

Showing all 1 items

PDB-2b54:
Human cyclin dependent kinase 2 (CKD2)complexed with DIN-232305

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