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- ChemComp-TXD: 1,4,5,6-TETRAHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: TXD
NameName: 1,4,5,6-tetrahydronicotinamide adenine dinucleotide

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Chemical information

Composition
Formula: C21H31N7O14P2 / Number of atoms: 75 / Formula weight: 667.457 / Formal charge: 0
Others

A

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: TXD / Ideal coordinates details: OpenEye/OEToolkits V1.4.2 / Parent comp.: A
History
Create componentFeb 15, 2007
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

CACTVS 3.341NC(=O)[CH]1CN(CC=C1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5CC=CC(C5)C(=O)N)O)O)O)O)N

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SMILES CANONICAL

CACTVS 3.341NC(=O)[C@H]1CN(CC=C1)[C@@H]2O[C@H](CO[P@](O)(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5CC=CC(C5)C(=O)N)O)O)O)O)N

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InChI

InChI 1.03InChI=1S/C21H31N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-2,7-11,13-16,20-21,29-32H,3-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t9?,10-,11-,13-,14-,15-,16-,20-,21-/m1/s1

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InChIKey

InChI 1.03GFDCQHGWOHYWLP-BFAIWXBASA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.5.0[(2R,3S,4R,5R)-5-(3-aminocarbonyl-3,6-dihydro-2H-pyridin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] hydrogen phosphate

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PDB entries

Showing all 6 items

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Structure of transhydrogenase (dI.H2NADH)2(dIII.NADP+)1 asymmetric complex

PDB-2r14:
Structure of morphinone reductase in complex with tetrahydroNAD

PDB-3gx9:
Structure of morphinone reductase N189A mutant in complex with tetrahydroNAD

PDB-3krz:
Crystal Structure of the Thermostable NADH4-bound old yellow enzyme from Thermoanaerobacter pseudethanolicus E39

PDB-5ixs:
Lactate Dehydrogenase in complex with hydroxylactam inhibitor compound 9: (6R)-3-[(2-chlorophenyl)sulfanyl]-4-hydroxy-6-(3-hydroxyphenyl)-6-(thiophen-3-yl)-5,6-dihydropyridin-2(1H)-one

PDB-6vdj:
Crystal structure of ancestral apicomplexan lactate dehydrogenase with sulfate and NADH4.

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