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- ChemComp-NCC: CYTIDINE-5'-MONOPHOSPHATE-5-N-ACETYLNEURAMINIC ACID -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: NCC
NameName: cytidine-5'-monophosphate-5-N-acetylneuraminic acid

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Chemical information

Composition
Formula: C20H31N4O16P / Number of atoms: 72 / Formula weight: 614.451 / Formal charge: 0
Others

1qwj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: NCC / Model coordinates PDB-ID: 1QWJ
History
Create componentSep 12, 2003
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=C(NC1C(O)CC(OC1C(O)C(O)CO)(OP(=O)(O)OCC3OC(N2C(=O)N=C(N)C=C2)C(O)C3O)C(=O)O)C
CACTVS 3.341CC(=O)N[CH]1[CH](O)C[C](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)C(O)=O
OpenEye OEToolkits 1.5.0CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=NC3=O)N)O)O)O

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SMILES CANONICAL

CACTVS 3.341CC(=O)N[C@@H]1[C@@H](O)C[C@@](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)C(O)=O
OpenEye OEToolkits 1.5.0CC(=O)N[C@@H]1[C@H](C[C@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[P@@](=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)O

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InChI

InChI 1.03InChI=1S/C20H31N4O16P/c1-7(26)22-12-8(27)4-20(18(32)33,39-16(12)13(29)9(28)5-25)40-41(35,36)37-6-10-14(30)15(31)17(38-10)24-3-2-11(21)23-19(24)34/h2-3,8-10,12-17,25,27-31H,4-6H2,1H3,(H,22,26)(H,32,33)(H,35,36)(H2,21,23,34)/t8-,9+,10+,12+,13+,14+,15+,16+,17+,20+/m0/s1

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InChIKey

InChI 1.03TXCIAUNLDRJGJZ-BILDWYJOSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2R,4S,5R,6R)-5-(acetylamino)-2-{[(S)-{[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]tetrahydro-2H-pyran-2-carboxylic acid (non-preferred name)
OpenEye OEToolkits 1.5.0(2R,4S,5R,6R)-5-acetamido-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

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PDB entries

Showing all 5 items

PDB-1qwj:
The Crystal Structure of Murine CMP-5-N-Acetylneuraminic Acid Synthetase

PDB-4zht:
Crystal structure of UDP-GlcNAc 2-epimerase

PDB-6ckm:
N. meningitidis CMP-sialic acid synthetase in the presence of CMP-sialic acid and Ca2+

PDB-6oh3:
X-ray crystal structure of the mouse CMP-sialic acid transporter in complex with CMP-sialic acid, by lipidic cubic phase

PDB-6qvt:
CMP-Sialic acid bound structure of the human wild type Beta-galactoside alpha-2,6-sialyltransferase 1 (ST6Gal1)

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