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- ChemComp-SUD: 4-DIPHOSPHOCYTIDYL-2-C-METHYL-D-ERYTHRITOL 2-PHOSPHATE -

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Basic information

EntryDatabase: PDB chemical components / ID: SUD
NameName: 4-diphosphocytidyl-2-C-methyl-D-erythritol 2-phosphate

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Chemical information

Composition
Formula: C14H26N3O17P3 / Number of atoms: 63 / Formula weight: 601.287 / Formal charge: 0
Others

1u43

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: SUD / Model coordinates PDB-ID: 1U43
History
Create componentJul 28, 2004
Modify descriptorJun 4, 2011
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 10.04O=P(O)(O)OC(C)(CO)C(O)COP(=O)(O)OP(=O)(O)OCC2OC(N1C(=O)N=C(N)C=C1)C(O)C2O
CACTVS 3.341C[C](CO)(O[P](O)(O)=O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)N2C=CC(=NC2=O)N
OpenEye OEToolkits 1.5.0CC(CO)(C(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=CC(=NC2=O)N)O)O)O)OP(=O)(O)O

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SMILES CANONICAL

CACTVS 3.341C[C@@](CO)(O[P](O)(O)=O)[C@H](O)CO[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC(=NC2=O)N
OpenEye OEToolkits 1.5.0C[C@](CO)([C@@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O)O)OP(=O)(O)O

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InChI

InChI 1.03InChI=1S/C14H26N3O17P3/c1-14(6-18,33-35(23,24)25)8(19)5-31-37(28,29)34-36(26,27)30-4-7-10(20)11(21)12(32-7)17-3-2-9(15)16-13(17)22/h2-3,7-8,10-12,18-21H,4-6H2,1H3,(H,26,27)(H,28,29)(H2,15,16,22)(H2,23,24,25)/t7-,8-,10-,11-,12-,14+/m1/s1

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InChIKey

InChI 1.03HTJXTKBIUVFUAR-XHIBXCGHSA-N

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SYSTEMATIC NAME

ACDLabs 10.045'-O-[(R)-{[(S)-{[(2R,3S)-2,4-dihydroxy-3-methyl-3-(phosphonooxy)butyl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]cytidine
OpenEye OEToolkits 1.5.0[(2R,3S,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl [[(2R,3S)-2,4-dihydroxy-3-methyl-3-phosphonooxy-butoxy]-hydroxy-phosphoryl] hydrogen phosphate

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PDB entries

Showing all 1 items

PDB-1u43:
IspF with 4-diphosphocytidyl-2c-methyl-D-erythritol 2-phosphate

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