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- ChemComp-NPW: BETA-6-HYDROXY-1,4,5,6-TETRAHYDRONICOTINAMIDE ADENINE DINUCLEOTID... -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: NPW
NameName: beta-6-hydroxy-1,4,5,6-tetrahydronicotinamide adenine dinucleotide phosphate

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Chemical information

Composition
Formula: C21H32N7O18P3 / Number of atoms: 81 / Formula weight: 763.436 / Formal charge: 0
Others

3rpz

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: NPW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3RPZ
History
Create componentMay 16, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Brenda / ChEBI / KEGG_Ligand / Metabolights / 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

CACTVS 3.370NC(=O)C1=CN([CH](O)CC1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
OpenEye OEToolkits 1.7.2c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=C(CCC5O)C(=O)N)O)O)O)OP(=O)(O)O)N

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SMILES CANONICAL

CACTVS 3.370NC(=O)C1=CN([C@@H](O)CC1)[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)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.7.2c1nc(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)N5C=C(CC[C@@H]5O)C(=O)N)O)O)O)OP(=O)(O)O)N

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InChI

InChI 1.03InChI=1S/C21H32N7O18P3/c22-17-12-19(25-6-24-17)28(7-26-12)21-16(45-47(34,35)36)14(31)10(44-21)5-42-49(39,40)46-48(37,38)41-4-9-13(30)15(32)20(43-9)27-3-8(18(23)33)1-2-11(27)29/h3,6-7,9-11,13-16,20-21,29-32H,1-2,4-5H2,(H2,23,33)(H,37,38)(H,39,40)(H2,22,24,25)(H2,34,35,36)/t9-,10-,11+,13-,14-,15-,16-,20-,21-/m1/s1

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InChIKey

InChI 1.03SZKXTJUOKARGIY-VPHRTNKSSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.2[[(2R,3S,4R,5R)-5-[(2S)-5-aminocarbonyl-2-oxidanyl-3,4-dihydro-2H-pyridin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-oxidanyl-4-phosphonooxy-oxolan-2-yl]methyl hydrogen phosphate

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PDB entries

Showing all 3 items

PDB-3rpz:
Crystal Structure of ADP/ATP-dependent NAD(P)H-hydrate dehydratase from Bacillus subtilis co-crystallized with ATP/Mg2+ and soaked with NADPH

PDB-3ru2:
Crystal structure of tm0922, a fusion of a domain of unknown function and ADP/ATP-dependent NAD(P)H-hydrate dehydratase from Thermotoga maritima soaked with NADPH.

PDB-3ru3:
Crystal structure of tm0922, a fusion of a domain of unknown function and ADP/ATP-dependent NAD(P)H-hydrate dehydratase from Thermotoga maritima soaked with NADPH and ATP.

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