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- ChemComp-FN5: CMP-3F(a)-Neu5Ac -

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Basic information

EntryDatabase: PDB chemical components / ID: FN5
NameName: cmp-3F(a)-Neu5Ac

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Chemical information

Composition
Formula: C19H30FN4O14P / Number of atoms: 69 / Formula weight: 588.432 / Formal charge: 0
Others

3s44

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FN5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3S44
History
Create componentJun 15, 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 12.01O=C1N=C(N)C=CN1C2OC(C(O)C2O)COP(=O)(O)OC3OC(C(NC(=O)C)C(O)C3F)C(O)C(O)CO
CACTVS 3.370CC(=O)N[CH]1[CH](O)[CH](F)[CH](O[CH]1[CH](O)[CH](O)CO)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=NC3=O)N
OpenEye OEToolkits 1.7.2CC(=O)NC1C(C(C(OC1C(C(CO)O)O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=NC3=O)N)O)O)F)O

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SMILES CANONICAL

CACTVS 3.370CC(=O)N[C@@H]1[C@@H](O)[C@@H](F)[C@@H](O[C@H]1[C@H](O)[C@H](O)CO)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=NC3=O)N
OpenEye OEToolkits 1.7.2CC(=O)N[C@@H]1[C@H]([C@H]([C@@H](O[C@H]1[C@@H]([C@@H](CO)O)O)O[P@@](=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)F)O

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InChI

InChI 1.03InChI=1S/C19H30FN4O14P/c1-6(26)22-11-14(30)10(20)18(37-16(11)12(28)7(27)4-25)38-39(33,34)35-5-8-13(29)15(31)17(36-8)24-3-2-9(21)23-19(24)32/h2-3,7-8,10-18,25,27-31H,4-5H2,1H3,(H,22,26)(H,33,34)(H2,21,23,32)/t7-,8-,10-,11-,12-,13-,14+,15-,16-,17-,18+/m1/s1

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InChIKey

InChI 1.03DLSXHRIQCIXYOE-DOSPZCANSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S,3R,4R,5R,6R)-5-(acetylamino)-3-fluoro-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]tetrahydro-2H-pyran-2-yl [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl hydrogen (S)-phosphate (non-preferred name)
OpenEye OEToolkits 1.7.2[(2S,3R,4R,5R,6R)-5-acetamido-3-fluoranyl-4-oxidanyl-6-[(1R,2R)-1,2,3-tris(oxidanyl)propyl]oxan-2-yl] [(2R,3S,4R,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate

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PDB entries

Showing all 1 items

PDB-3s44:
Crystal Structure of Pasteurella multocida sialyltransferase M144D mutant with CMP bound

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