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- ChemComp-1VY: 1-deoxy-1-(7-hydroxy-6-methyl-2,4-dioxo-3,4-dihydropteridin-8(2H)... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1VY
NameName: 1-deoxy-1-(7-hydroxy-6-methyl-2,4-dioxo-3,4-dihydropteridin-8(2H)-yl)-D-ribitol

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Chemical information

Composition
Formula: C12H16N4O7 / Number of atoms: 39 / Formula weight: 328.278 / Formal charge: 0
Others

4l4v

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1VY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4L4V
History
Create componentJun 24, 2013
Modify formulaJun 25, 2013
Other modificationJul 11, 2013
Initial releaseJul 17, 2013
External linksUniChem / ChemSpider / Brenda / ChEBI / HMDB / KEGG_Ligand / Nikkaji / 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 12.01O=C1C2=NC(=C(O)N(C2=NC(=O)N1)CC(O)C(O)C(O)CO)C
CACTVS 3.385CC1=C(O)N(C[CH](O)[CH](O)[CH](O)CO)C2=NC(=O)NC(=O)C2=N1
OpenEye OEToolkits 1.7.6CC1=C(N(C2=NC(=O)NC(=O)C2=N1)CC(C(C(CO)O)O)O)O

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SMILES CANONICAL

CACTVS 3.385CC1=C(O)N(C[C@H](O)[C@H](O)[C@H](O)CO)C2=NC(=O)NC(=O)C2=N1
OpenEye OEToolkits 1.7.6CC1=C(N(C2=NC(=O)NC(=O)C2=N1)C[C@@H]([C@@H]([C@@H](CO)O)O)O)O

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InChI

InChI 1.03InChI=1S/C12H16N4O7/c1-4-11(22)16(2-5(18)8(20)6(19)3-17)9-7(13-4)10(21)15-12(23)14-9/h5-6,8,17-20,22H,2-3H2,1H3,(H,15,21,23)/t5-,6+,8-/m0/s1

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InChIKey

InChI 1.03COXMGTTXHPRZBO-BBVRLYRLSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-deoxy-1-(7-hydroxy-6-methyl-2,4-dioxo-3,4-dihydropteridin-8(2H)-yl)-D-ribitol
OpenEye OEToolkits 1.7.66-methyl-7-oxidanyl-8-[(2S,3S,4R)-2,3,4,5-tetrakis(oxidanyl)pentyl]pteridine-2,4-dione

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PDB entries

Showing all 2 items

PDB-4l4v:
Structure of human MAIT TCR in complex with human MR1-RL-6-Me-7-OH

PDB-4lcw:
The structure of human MAIT TCR in complex with MR1-K43A-RL-6-Me-7OH

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