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- ChemComp-TXE: [[(2R,3S,4R,5R)-5-[(3R)-3-aminocarbonyl-3,4-dihydro-2H-pyridin-1-... -

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Basic information

EntryDatabase: PDB chemical components / ID: TXE
NameName: [[(2R,3S,4R,5R)-5-[(3R)-3-aminocarbonyl-3,4-dihydro-2H-pyridin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanidyl-ph
Synonyms: 1,2,3,4-TETRAHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE

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Chemical information

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

4caz

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: TXE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4CAZ
History
Create componentOct 31, 2013
Initial releaseOct 29, 2014
Modify synonymsJun 5, 2020
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 3.385NC(=O)[CH]1CC=CN(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 1.7.6c1nc(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 3.385NC(=O)[C@@H]1CC=CN(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 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C[C@@H](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/h1,3,7-11,13-16,20-21,29-32H,2,4-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/p-2/t9-,10-,11-,13-,14-,15-,16-,20-,21-/m1/s1

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InChIKey

InChI 1.03FDIVXUDDFSHSAE-MTKBYBFRSA-L

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PDB entries

Showing all 4 items

PDB-4caz:
CRYSTAL STRUCTURE OF BETAINE ALDEHYDE DEHYDROGENASE FROM Pseudomonas aeruginosa IN COMPLEX WITH NADH

PDB-5abm:
Sheep aldehyde dehydrogenase 1A1

PDB-5ac1:
Sheep aldehyde dehydrogenase 1A1 with duocarmycin analog inhibitor

PDB-5ac2:
human aldehyde dehydrogenase 1A1 with duocarmycin analog

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