Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

N01 : Summary

Code

N01

One-letter code

X

Molecule name

3-ACETYLPYRIDINE ADENINE DINUCLEOTIDE

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.7.6 [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[[(2R,3S,4R,5R)-5-(3-ethanoylpyridin-1-ium-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanidyl-phosphoryl]oxy-oxidanidyl-phosphoryl]oxymethyl]-4-oxidanyl-oxolan-3-yl] phosphate

Formula

C22 H26 N6 O17 P3

Formal charge

-3

Molecular weight

739.393 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(=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)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
SMILES OpenEye OEToolkits 1.7.6 CC(=O)c1ccc[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)([O-])OCC3C(C(C(O3)n4cnc5c4ncnc5N)OP(=O)([O-])[O-])O)O)O
Canonical SMILES CACTVS 3.385 CC(=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)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(=O)c1ccc[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)OP(=O)([O-])[O-])O)O)O

IUPAC InChI

InChI=1S/C22H29N6O17P3/c1-10(29)11-3-2-4-27(5-11)21-17(32)15(30)12(42-21)6-40-47(36,37)45-48(38,39)41-7-13-16(31)18(44-46(33,34)35)22(43-13)28-9-26-14-19(23)24-8-25-20(14)28/h2-5,8-9,12-13,15-18,21-22,30-32H,6-7H2,1H3,(H5-,23,24,25,33,34,35,36,37,38,39)/p-3/t12-,13-,15-,16-,17-,18-,21-,22-/m1/s1

IUPAC InChI key

CWZSJEPJRFQEBR-RBEMOOQDSA-K
N01

wwPDB Information

Atom count

74 (48 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-09-19

Last modified at

2014-01-31

Status

Released

Obsoleted

Not Assigned