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- ChemComp-D5Y: methyl 3-(5-bromo-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-L-alaninate -

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Basic information

EntryDatabase: PDB chemical components / ID: D5Y
NameName: methyl 3-(5-bromo-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-L-alaninate

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Chemical information

Composition
Formula: C8H10BrN3O4 / Number of atoms: 26 / Formula weight: 292.087 / Formal charge: 0
Others

5qb6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: D5Y / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5QB6
History
Create componentOct 20, 2017
Initial releaseApr 22, 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

ACDLabs 12.01O=C1NC(C(=CN1CC(N)C(=O)OC)Br)=O
CACTVS 3.385COC(=O)[CH](N)CN1C=C(Br)C(=O)NC1=O
OpenEye OEToolkits 2.0.6COC(=O)C(CN1C=C(C(=O)NC1=O)Br)N

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SMILES CANONICAL

CACTVS 3.385COC(=O)[C@@H](N)CN1C=C(Br)C(=O)NC1=O
OpenEye OEToolkits 2.0.6COC(=O)[C@H](CN1C=C(C(=O)NC1=O)Br)N

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InChI

InChI 1.03InChI=1S/C8H10BrN3O4/c1-16-7(14)5(10)3-12-2-4(9)6(13)11-8(12)15/h2,5H,3,10H2,1H3,(H,11,13,15)/t5-/m0/s1

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InChIKey

InChI 1.03SWCNOWRHWSFLMA-YFKPBYRVSA-N

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SYSTEMATIC NAME

ACDLabs 12.01methyl 3-(5-bromo-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-L-alaninate
OpenEye OEToolkits 2.0.6methyl (2~{S})-2-azanyl-3-[5-bromanyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]propanoate

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PDB entries

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PDB-5qb6:
Crystal structure of Endothiapepsin-FRG062 complex

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