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- ChemComp-ENQ: [[(2R,3S,4R,5R)-3,4-dihydroxy-5-(9H-imidazo[2,1-f]purin-6-ium-3-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: ENQ
NameName: [[(2R,3S,4R,5R)-3,4-dihydroxy-5-(9H-imidazo[2,1-f]purin-6-ium-3-yl)oxolan-2-yl]methoxy-oxidanidyl-phosphoryl] [(2R,3S,4R,5R)-3,4-dihydroxy-5-oxidanidyl-oxolan-2-yl]methyl phosphate

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Chemical information

Composition
Formula: C17H22N5O14P2 / Number of atoms: 60 / Formula weight: 582.329 / Formal charge: -1
Others

1isi

Type: RNA linking / PDB classification: ATOMN / Three letter code: ENQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1ISI
History
Create componentDec 17, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify descriptorJan 5, 2012
Modify coordinatesJan 5, 2012
External linksUniChem / ChemSpider / PubChem / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385O[CH]1O[CH](CO[P]([O-])(=O)O[P]([O-])(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c5[nH]cc[n+]5cnc34)[CH](O)[CH]1O
OpenEye OEToolkits 1.7.5c1c[n+]2cnc3c(c2[nH]1)ncn3C4C(C(C(O4)COP(=O)([O-])OP(=O)([O-])OCC5C(C(C(O5)O)O)O)O)O

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SMILES CANONICAL

CACTVS 3.385O[C@@H]1O[C@H](CO[P]([O-])(=O)O[P]([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c5[nH]cc[n+]5cnc34)[C@@H](O)[C@H]1O
OpenEye OEToolkits 1.7.5c1c[n+]2cnc3c(c2[nH]1)ncn3[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)([O-])OP(=O)([O-])OC[C@@H]5[C@H]([C@H]([C@@H](O5)O)O)O)O)O

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InChI

InChI 1.03InChI=1S/C17H23N5O14P2/c23-10-7(3-32-37(28,29)36-38(30,31)33-4-8-11(24)13(26)17(27)35-8)34-16(12(10)25)22-6-19-9-14-18-1-2-21(14)5-20-15(9)22/h1-2,5-8,10-13,16-17,23-27H,3-4H2,(H2,28,29,30,31)/p-1/t7-,8-,10-,11-,12-,13-,16-,17-/m1/s1

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InChIKey

InChI 1.03YOABXPSQFWZTMU-QJWJOKBXSA-M

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SYSTEMATIC NAME

OpenEye OEToolkits 1.6.1[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(9H-imidazo[2,1-f]purin-6-ium-3-yl)oxolan-2-yl]methoxy-oxidanidyl-phosphoryl] [(2R,3S,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]methyl phosphate

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PDB-1isi:
Crystal Structure Analysis of BST-1/CD157 complexed with ethenoNAD

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