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- ChemComp-NBP: NICOTINAMIDE 8-BROMO-ADENINE DINUCLEOTIDE PHOSPHATE -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: NBP
NameName: nicotinamide 8-bromo-adenine dinucleotide phosphate

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Chemical information

Composition
Formula: C21H27BrN7O17P3 / Number of atoms: 76 / Formula weight: 822.301 / Formal charge: 0
Others

1pgn

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: NBP / Model coordinates PDB-ID: 1PGN
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / DrugBank / 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 3.341NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4c(Br)nc5c(N)ncnc45)[CH](O)[CH]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4c5c(c(ncn5)N)nc4Br)OP(=O)(O)O)O)O)O)C(=O)N

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SMILES CANONICAL

CACTVS 3.341NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4c(Br)nc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4c5c(c(ncn5)N)nc4Br)OP(=O)(O)O)O)O)O)C(=O)N

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InChI

InChI 1.03InChI=1S/C21H27BrN7O17P3/c22-21-27-11-16(23)25-7-26-18(11)29(21)20-15(45-47(34,35)36)13(31)10(44-20)6-42-49(39,40)46-48(37,38)41-5-9-12(30)14(32)19(43-9)28-3-1-2-8(4-28)17(24)33/h1-4,7,9-10,12-15,19-20,30-32H,5-6H2,(H7-,23,24,25,26,33,34,35,36,37,38,39,40)/t9-,10-,12-,13-,14-,15-,19-,20-/m1/s1

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InChIKey

InChI 1.03MDKMTCCUJSRQGW-NAJQWHGHSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.5.0[[(2R,3R,4R,5R)-5-(6-amino-8-bromo-purin-9-yl)-3-hydroxy-4-phosphonooxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3S,4R,5R)-5-(3-aminocarbonylpyridin-1-ium-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl phosphate

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PDB entries

Showing all 1 items

PDB-1pgn:
CRYSTALLOGRAPHIC STUDY OF COENZYME, COENZYME ANALOGUE AND SUBSTRATE BINDING IN 6-PHOSPHOGLUCONATE DEHYDROGENASE: IMPLICATIONS FOR NADP SPECIFICITY AND THE ENZYME MECHANISM

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