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- ChemComp-Q87: 1-deoxy-1-({2,6-dioxo-5-[(E)-(2-oxopropylidene)amino]-1,2,3,6-tet... -

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Basic information

EntryDatabase: PDB chemical components / ID: Q87
NameName: 1-deoxy-1-({2,6-dioxo-5-[(E)-(2-oxopropylidene)amino]-1,2,3,6-tetrahydropyrimidin-4-yl}amino)-D-ribitol

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Chemical information

Composition
Formula: C12H18N4O7 / Number of atoms: 41 / Formula weight: 330.294 / Formal charge: 0
Others

6puc

Type: non-polymer / PDB classification: HETAIN / Three letter code: Q87 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6PUC
History
Create componentOct 2, 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(NCC(C(C(CO)O)O)O)NC(NC(=O)C=1N=[C@H]C(C)=O)=O
CACTVS 3.385CC(=O)C=NC1=C(NC[CH](O)[CH](O)[CH](O)CO)NC(=O)NC1=O
OpenEye OEToolkits 2.0.7CC(=O)C=NC1=C(NC(=O)NC1=O)NCC(C(C(CO)O)O)O

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C12H18N4O7/c1-5(18)2-13-8-10(15-12(23)16-11(8)22)14-3-6(19)9(21)7(20)4-17/h2,6-7,9,17,19-21H,3-4H2,1H3,(H3,14,15,16,22,23)/b13-2+/t6-,7+,9-/m0/s1

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InChIKey

InChI 1.03LXKLTDXEFFOBPT-CEKOQDAHSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-deoxy-1-({2,6-dioxo-5-[(E)-(2-oxopropylidene)amino]-1,2,3,6-tetrahydropyrimidin-4-yl}amino)-D-ribitol
OpenEye OEToolkits 2.0.75-[(~{E})-2-oxidanylidenepropylideneamino]-6-[[(2~{S},3~{S},4~{R})-2,3,4,5-tetrakis(oxidanyl)pentyl]amino]-1~{H}-pyrimidine-2,4-dione

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PDB entries

Showing all 4 items

PDB-4nqd:
Crystal structure of TCR-MR1 ternary complex and non-covalently bound 5-(2-oxopropylideneamino)-6-D-ribitylaminouracil

PDB-6puc:
Structure of human MAIT A-F7 TCR in complex with human MR1-5-OP-RU

PDB-9bys:
Structure of human MAIT BV28 TCR in complex with human MR1-5-OP-RU

PDB-9ms0:
Structure of cord Blood MAIT A2 TCR in complex with human MR1-5-OP-RU

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