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- ChemComp-OYV: 1,2-dideoxy-1-{2,6-dioxo-5-[(1E)-3-oxobut-1-en-1-yl]-1,2,3,6-tetr... -

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Basic information

EntryDatabase: PDB chemical components / ID: OYV
NameName: 1,2-dideoxy-1-{2,6-dioxo-5-[(1E)-3-oxobut-1-en-1-yl]-1,2,3,6-tetrahydropyrimidin-4-yl}-D-ribo-hexitol

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Chemical information

Composition
Formula: C14H20N2O7 / Number of atoms: 43 / Formula weight: 328.318 / Formal charge: 0
Others

6puk

Type: non-polymer / PDB classification: HETAIN / Three letter code: OYV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6PUK
History
Create componentJul 19, 2019
Other modificationOct 2, 2019
Initial releaseFeb 19, 2020
External linksUniChem / ChemSpider / ChEBI / PubChem / SureChEMBL / 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(=O)([C@H]=[C@H]C=1C(=O)NC(NC=1CCC(C(C(O)CO)O)O)=O)C
CACTVS 3.385CC(=O)C=CC1=C(CC[CH](O)[CH](O)[CH](O)CO)NC(=O)NC1=O
OpenEye OEToolkits 2.0.7CC(=O)C=CC1=C(NC(=O)NC1=O)CCC(C(C(CO)O)O)O

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SMILES CANONICAL

CACTVS 3.385CC(=O)/C=C/C1=C(CC[C@H](O)[C@H](O)[C@H](O)CO)NC(=O)NC1=O
OpenEye OEToolkits 2.0.7CC(=O)/C=C/C1=C(NC(=O)NC1=O)CC[C@@H]([C@@H]([C@@H](CO)O)O)O

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InChI

InChI 1.03InChI=1S/C14H20N2O7/c1-7(18)2-3-8-9(15-14(23)16-13(8)22)4-5-10(19)12(21)11(20)6-17/h2-3,10-12,17,19-21H,4-6H2,1H3,(H2,15,16,22,23)/b3-2+/t10-,11+,12-/m0/s1

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InChIKey

InChI 1.03YIGUGMFHMVTCHU-VUGGRDAHSA-N

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SYSTEMATIC NAME

ACDLabs 12.011,2-dideoxy-1-{2,6-dioxo-5-[(1E)-3-oxobut-1-en-1-yl]-1,2,3,6-tetrahydropyrimidin-4-yl}-D-ribo-hexitol
OpenEye OEToolkits 2.0.75-[(~{E})-3-oxidanylidenebut-1-enyl]-6-[(3~{S},4~{S},5~{R})-3,4,5,6-tetrakis(oxidanyl)hexyl]-1~{H}-pyrimidine-2,4-dione

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PDB entries

Showing all 1 items

PDB-6puk:
Structure of human MAIT A-F7 TCR in complex with human MR1-JYM72

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