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- ChemComp-2L4: 1-deoxy-1-({2,6-dioxo-5-[(E)-(2-oxoethylidene)amino]-1,2,3,6-tetr... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2L4
NameName: 1-deoxy-1-({2,6-dioxo-5-[(E)-(2-oxoethylidene)amino]-1,2,3,6-tetrahydropyrimidin-4-yl}amino)-D-ribitol
Synonyms: 5-(2-oxoethylideneamino)-6-D-ribitylaminouracil

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Chemical information

Composition
Formula: C11H16N4O7 / Number of atoms: 38 / Formula weight: 316.267 / Formal charge: 0
Others

4nqe

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2L4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4NQE
History
Create componentNov 25, 2013
Initial releaseApr 16, 2014
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / ChEBI / Nikkaji / Rhea / SureChEMBL / ZINC / 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 12.01O=C1NC(NCC(O)C(O)C(O)CO)=C(\N=C\C=O)C(=O)N1
CACTVS 3.370OC[CH](O)[CH](O)[CH](O)CNC1=C(N=CC=O)C(=O)NC(=O)N1
OpenEye OEToolkits 1.7.6C(C(C(C(CO)O)O)O)NC1=C(C(=O)NC(=O)N1)N=CC=O

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SMILES CANONICAL

CACTVS 3.370OC[C@@H](O)[C@@H](O)[C@@H](O)CNC1=C(N=CC=O)C(=O)NC(=O)N1
OpenEye OEToolkits 1.7.6C(C(C(C(CO)O)O)O)NC1=C(C(=O)NC(=O)N1)/N=C/C=O

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InChI

InChI 1.03InChI=1S/C11H16N4O7/c16-2-1-12-7-9(14-11(22)15-10(7)21)13-3-5(18)8(20)6(19)4-17/h1-2,5-6,8,17-20H,3-4H2,(H3,13,14,15,21,22)/b12-1+/t5-,6+,8-/m0/s1

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InChIKey

InChI 1.03PUEQUELBQOQOOV-GJQDMXJLSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-deoxy-1-({2,6-dioxo-5-[(E)-(2-oxoethylidene)amino]-1,2,3,6-tetrahydropyrimidin-4-yl}amino)-D-ribitol
OpenEye OEToolkits 1.7.6(2E)-2-[[2,4-bis(oxidanylidene)-6-[2,3,4,5-tetrakis(oxidanyl)pentylamino]-1H-pyrimidin-5-yl]imino]ethanal

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PDB entries

Showing all 1 items

PDB-4nqe:
Crystal structure of TCR-MR1 ternary complex bound to 5-(2-oxoethylideneamino)-6-D-ribitylaminouracil

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