Chemical Components in the PDB

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TXP : Summary

Code

TXP

One-letter code

A

Molecule name

1,4,5,6-TETRAHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE PHOSPHATE

Systematic names

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

Formula

C21 H32 N7 O17 P3

Formal charge

0

Molecular weight

747.437 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.341 NC(=O)[CH]1CN(CC=C1)[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
SMILES OpenEye OEToolkits 1.5.0 c1nc(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)OP(=O)(O)O)N
Canonical SMILES CACTVS 3.341 NC(=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[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1nc(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=C[C@@H](C5)C(=O)N)O)O)O)OP(=O)(O)O)N

IUPAC InChI

InChI=1S/C21H32N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-2,7-11,13-16,20-21,29-31H,3-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t9-,10+,11+,13+,14+,15+,16+,20+,21+/m0/s1

IUPAC InChI key

MGWIKFWDIJJFDG-ILTSWSAWSA-N
TXP

wwPDB Information

Atom count

80 (48 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

Yes

Standard parent

A

Defined at

2007-02-15

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned