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- ChemComp-TDX: THYMIDINE-5'-DIPHOSPHO-BETA-D-XYLOSE -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: TDX
NameName: thymidine-5'-diphospho-beta-D-xylose

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Chemical information

Composition
Formula: C15H24N2O15P2 / Number of atoms: 58 / Formula weight: 534.303 / Formal charge: 0
Others

1kep

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: TDX / Model coordinates PDB-ID: 1KEP
History
Create componentNov 23, 2001
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / DrugBank / Nikkaji / PubChem / 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 10.04O=P(OC1OCC(O)C(O)C1O)(O)OP(=O)(O)OCC3OC(N2C=C(C(=O)NC2=O)C)CC3O
CACTVS 3.341CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[CH]3OC[CH](O)[CH](O)[CH]3O)O2)C(=O)NC1=O
OpenEye OEToolkits 1.5.0CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(CO3)O)O)O)O

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SMILES CANONICAL

CACTVS 3.341CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P@@](O)(=O)O[P@@](O)(=O)O[C@H]3OC[C@@H](O)[C@H](O)[C@H]3O)O2)C(=O)NC1=O
OpenEye OEToolkits 1.5.0CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO[P@](=O)(O)O[P@](=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O

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InChI

InChI 1.03InChI=1S/C15H24N2O15P2/c1-6-3-17(15(23)16-13(6)22)10-2-7(18)9(30-10)5-29-33(24,25)32-34(26,27)31-14-12(21)11(20)8(19)4-28-14/h3,7-12,14,18-21H,2,4-5H2,1H3,(H,24,25)(H,26,27)(H,16,22,23)/t7-,8+,9+,10+,11-,12+,14+/m0/s1

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InChIKey

InChI 1.03AJUADKZRQSBUAK-KDGZBOQCSA-N

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SYSTEMATIC NAME

ACDLabs 10.04[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl (2R,3R,4S,5R)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl dihydrogen diphosphate (non-preferred name)
OpenEye OEToolkits 1.5.0[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)oxolan-2-yl]methyl [hydroxy-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-phosphoryl] hydrogen phosphate

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PDB entries

Showing all 3 items

PDB-1kep:
The crystal structure of dTDP-D-glucose 4,6-dehydratase (RmlB) from Streptococcus suis with dTDP-xylose bound

PDB-1nzc:
The high resolution structures of RmlC from Streptococcus suis in complex with dTDP-D-xylose

PDB-1oc2:
The structure of NADH in the dTDP-D-glucose dehydratase (RmlB) enzyme

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