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- ChemComp-EKI: 7-amino-1-cyclopropyl-3-ethyl-2,4-dioxo-1,2,3,4-tetrahydropyrido[... -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: EKI
NameName: 7-amino-1-cyclopropyl-3-ethyl-2,4-dioxo-1,2,3,4-tetrahydropyrido[2,3-d]pyrimidine-6-carboxamide

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Chemical information

Composition
Formula: C13H15N5O3 / Number of atoms: 36 / Formula weight: 289.29 / Formal charge: 0
Others

8gm4

Type: non-polymer / PDB classification: HETAIN / Three letter code: EKI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8GM4
History
Create componentMar 27, 2023
Initial releaseMay 31, 2023
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / ChemicalBook / CompTox / Nikkaji / 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 12.01NC(=O)c1cc2c(nc1N)N(C(=O)N(CC)C2=O)C1CC1
CACTVS 3.385CCN1C(=O)N(C2CC2)c3nc(N)c(cc3C1=O)C(N)=O
OpenEye OEToolkits 2.0.7CCN1C(=O)c2cc(c(nc2N(C1=O)C3CC3)N)C(=O)N

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SMILES CANONICAL

CACTVS 3.385CCN1C(=O)N(C2CC2)c3nc(N)c(cc3C1=O)C(N)=O
OpenEye OEToolkits 2.0.7CCN1C(=O)c2cc(c(nc2N(C1=O)C3CC3)N)C(=O)N

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InChI

InChI 1.06InChI=1S/C13H15N5O3/c1-2-17-12(20)8-5-7(10(15)19)9(14)16-11(8)18(13(17)21)6-3-4-6/h5-6H,2-4H2,1H3,(H2,14,16)(H2,15,19)

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InChIKey

InChI 1.06HWODCHXORCTEGU-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.017-amino-1-cyclopropyl-3-ethyl-2,4-dioxo-1,2,3,4-tetrahydropyrido[2,3-d]pyrimidine-6-carboxamide
OpenEye OEToolkits 2.0.77-azanyl-1-cyclopropyl-3-ethyl-2,4-bis(oxidanylidene)pyrido[2,3-d]pyrimidine-6-carboxamide

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PDB entries

Showing all 2 items

PDB-8gm4:
Functional construct of the Eukaryotic elongation factor 2 kinase bound to an ATP-competitive inhibitor

PDB-8gm5:
Functional construct of the Eukaryotic elongation factor 2 kinase bound to Calmodulin, ADP and to the A-484954 inhibitor and showing two conformations for the 498-520 loop

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