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- ChemComp-GDX: GUANOSINE 5'-(TRIHYDROGEN DIPHOSPHATE), P'-D-MANNOPYRANOSYL ESTER -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: GDX
NameName: guanosine 5'-(trihydrogen diphosphate), P'-D-mannopyranosyl ester

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Chemical information

Composition
Formula: C16H23N5O17P2 / Number of atoms: 63 / Formula weight: 619.325 / Formal charge: 0
Others

1mfz

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GDX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1MFZ
History
Create componentSep 11, 2002
Modify leaving atom flagJan 7, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Brenda / ChEBI / DrugBank / KEGG_Ligand / Nikkaji / PubChem / 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 12.01O=C4NC(=Nc1c4ncn1C2OC(C(O)C2O)COP(=O)(OP(=O)(OC3OC(C(=O)O)C(O)C(O)C3O)O)O)N
CACTVS 3.370NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[CH]4O[CH]([CH](O)[CH](O)[CH]4O)C(O)=O)[CH](O)[CH]3O
OpenEye OEToolkits 1.7.0c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O)N=C(NC2=O)N

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SMILES CANONICAL

CACTVS 3.370NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@@H]4O)C(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.0c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O)N=C(NC2=O)N

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InChI

InChI 1.03InChI=1S/C16H23N5O17P2/c17-16-19-11-4(12(27)20-16)18-2-21(11)13-8(25)5(22)3(35-13)1-34-39(30,31)38-40(32,33)37-15-9(26)6(23)7(24)10(36-15)14(28)29/h2-3,5-10,13,15,22-26H,1H2,(H,28,29)(H,30,31)(H,32,33)(H3,17,19,20,27)/t3-,5-,6+,7+,8-,9+,10+,13-,15-/m1/s1

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InChIKey

InChI 1.03DNBSDUDYNPJVCN-ZXTXFPBHSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S,3S,4S,5S,6R)-6-{[(S)-{[(S)-{[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid (non-preferred name)
OpenEye OEToolkits 1.7.0(2S,3S,4S,5S,6R)-6-[[[(2R,3S,4R,5R)-5-(2-azanyl-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-3,4,5-trihydroxy-oxane-2-carboxylic acid

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PDB entries

Showing all 5 items

PDB-1mfz:
Partially refined 2.8 A Crystal structure of GDP-mannose dehydrogenase from P. aeruginosa

PDB-1muu:
2.0 A crystal structure of GDP-mannose dehydrogenase

PDB-1mv8:
1.55 A crystal structure of a ternary complex of GDP-mannose dehydrogenase from Psuedomonas aeruginosa

PDB-2bo8:
DISSECTION OF MANNOSYLGLYCERATE SYNTHASE: AN ARCHETYPAL MANNOSYLTRANSFERASE

PDB-2y4m:
MANNOSYLGLYCERATE SYNTHASE IN COMPLEX WITH GDP-Mannose

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