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- ChemComp-Q81: 1,3-dideoxy-1-({2,6-dioxo-5-[(E)-(2-oxopropylidene)amino]-1,2,3,6... -

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Basic information

EntryDatabase: PDB chemical components / ID: Q81
NameName: 1,3-dideoxy-1-({2,6-dioxo-5-[(E)-(2-oxopropylidene)amino]-1,2,3,6-tetrahydropyrimidin-4-yl}amino)-D-erythro-pentitol

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Chemical information

Composition
Formula: C12H18N4O6 / Number of atoms: 40 / Formula weight: 314.295 / Formal charge: 0
Others

6pul

Type: non-polymer / PDB classification: HETAIN / Three letter code: Q81 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6PUL
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 12.01N(C1=C(C(=O)NC(=O)N1)N=[C@H]C(C)=O)CC(O)CC(O)CO
CACTVS 3.385CC(=O)C=NC1=C(NC[CH](O)C[CH](O)CO)NC(=O)NC1=O
OpenEye OEToolkits 2.0.7CC(=O)C=NC1=C(NC(=O)NC1=O)NCC(CC(CO)O)O

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SMILES CANONICAL

CACTVS 3.385CC(=O)C=NC1=C(NC[C@H](O)C[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[C@@H](CO)O)O

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InChI

InChI 1.03InChI=1S/C12H18N4O6/c1-6(18)3-13-9-10(15-12(22)16-11(9)21)14-4-7(19)2-8(20)5-17/h3,7-8,17,19-20H,2,4-5H2,1H3,(H3,14,15,16,21,22)/b13-3+/t7-,8+/m1/s1

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InChIKey

InChI 1.03QEEXVQRGCFOUFZ-NNBYJZMASA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-6pul:
Structure of human MAIT A-F7 TCR in complex with human MR1 3'D-5-OP-RU

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