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- ChemComp-Q7P: 6-[(4-hydroxybutyl)amino]-5-[(E)-(2-oxopropylidene)amino]pyrimidi... -

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Basic information

EntryDatabase: PDB chemical components / ID: Q7P
NameName: 6-[(4-hydroxybutyl)amino]-5-[(E)-(2-oxopropylidene)amino]pyrimidine-2,4(1H,3H)-dione

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Chemical information

Composition
Formula: C11H16N4O4 / Number of atoms: 35 / Formula weight: 268.269 / Formal charge: 0
Others

6pui

Type: non-polymer / PDB classification: HETAIN / Three letter code: Q7P / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6PUI
History
Create componentOct 1, 2019
Initial releaseFeb 19, 2020
External linksUniChem / ChemSpider / 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 12.01C1(NC(=O)C(/N=C/C(C)=O)=C(NCCCCO)N1)=O
CACTVS 3.385CC(=O)C=NC1=C(NCCCCO)NC(=O)NC1=O
OpenEye OEToolkits 2.0.7CC(=O)C=NC1=C(NC(=O)NC1=O)NCCCCO

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SMILES CANONICAL

CACTVS 3.385CC(=O)C=NC1=C(NCCCCO)NC(=O)NC1=O
OpenEye OEToolkits 2.0.7CC(=O)/C=N/C1=C(NC(=O)NC1=O)NCCCCO

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InChI

InChI 1.03InChI=1S/C11H16N4O4/c1-7(17)6-13-8-9(12-4-2-3-5-16)14-11(19)15-10(8)18/h6,16H,2-5H2,1H3,(H3,12,14,15,18,19)/b13-6+

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InChIKey

InChI 1.03OCPAQIZKGXRILZ-AWNIVKPZSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-[(4-hydroxybutyl)amino]-5-[(E)-(2-oxopropylidene)amino]pyrimidine-2,4(1H,3H)-dione
OpenEye OEToolkits 2.0.76-(4-oxidanylbutylamino)-5-[(~{E})-2-oxidanylidenepropylideneamino]-1~{H}-pyrimidine-2,4-dione

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PDB entries

Showing all 1 items

PDB-6pui:
Structure of human MAIT A-F7 TCR in complex with human MR1-4'OH-Butyl-5-OP-U

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