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- ChemComp-OYD: 6-[(5-hydroxypentyl)amino]-5-[(E)-propylideneamino]pyrimidine-2,4... -

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Basic information

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

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Chemical information

Composition
Formula: C12H20N4O3 / Number of atoms: 39 / Formula weight: 268.312 / Formal charge: 0
Others

6pud

Type: non-polymer / PDB classification: HETAIN / Three letter code: OYD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6PUD
History
Create componentJul 18, 2019
Other modificationSep 30, 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 12.01C=1(NCCCCCO)NC(NC(C=1N=[C@H]CC)=O)=O
CACTVS 3.385CCC=NC1=C(NCCCCCO)NC(=O)NC1=O
OpenEye OEToolkits 2.0.7CCC=NC1=C(NC(=O)NC1=O)NCCCCCO

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C12H20N4O3/c1-2-6-13-9-10(14-7-4-3-5-8-17)15-12(19)16-11(9)18/h6,17H,2-5,7-8H2,1H3,(H3,14,15,16,18,19)/b13-6+

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InChIKey

InChI 1.03ZKFUQHLXTDAXLG-AWNIVKPZSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-[(5-hydroxypentyl)amino]-5-[(E)-propylideneamino]pyrimidine-2,4(1H,3H)-dione
OpenEye OEToolkits 2.0.76-(5-oxidanylpentylamino)-5-[(~{E})-propylideneamino]-1~{H}-pyrimidine-2,4-dione

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PDB entries

Showing all 1 items

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

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