Chemical Components in the PDB

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CNA : Summary

Code

CNA

One-letter code

X

Molecule name

CARBA-NICOTINAMIDE-ADENINE-DINUCLEOTIDE

Systematic names

ProgramVersionName
ACDLabs 12.01 5'-O-[(S)-{[(S)-{[(1R,2R,3S,4R)-4-(3-carbamoylpyridinium-1-yl)-2,3-dihydroxycyclopentyl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosine
OpenEye OEToolkits 1.7.6 [[(1R,2R,3S,4R)-4-(3-aminocarbonylpyridin-1-ium-1-yl)-2,3-bis(oxidanyl)cyclopentyl]methoxy-oxidanyl-phosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate

Formula

C22 H30 N7 O13 P2

Formal charge

1

Molecular weight

662.46 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(N)c1ccc[n+](c1)C2CC(C(O)C2O)COP(=O)(O)OP(=O)(O)OCC5OC(n4cnc3c(ncnc34)N)C(O)C5O
SMILES CACTVS 3.370 NC(=O)c1ccc[n+](c1)[CH]2C[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
SMILES OpenEye OEToolkits 1.7.6 c1cc(c[n+](c1)C2CC(C(C2O)O)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)C(=O)N
Canonical SMILES CACTVS 3.370 NC(=O)c1ccc[n+](c1)[C@@H]2C[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
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(c[n+](c1)[C@@H]2C[C@@H]([C@H]([C@H]2O)O)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)C(=O)N

IUPAC InChI

InChI=1S/C22H29N7O13P2/c23-19-14-21(26-8-25-19)29(9-27-14)22-18(33)17(32)13(41-22)7-40-44(37,38)42-43(35,36)39-6-11-4-12(16(31)15(11)30)28-3-1-2-10(5-28)20(24)34/h1-3,5,8-9,11-13,15-18,22,30-33H,4,6-7H2,(H5-,23,24,25,26,34,35,36,37,38)/p+1/t11-,12-,13-,15-,16+,17-,18-,22-/m1/s1

IUPAC InChI key

DGPLSUKWXXSBCU-VGXGLJSLSA-O
CNA

wwPDB Information

Atom count

74 (44 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2013-06-06

Status

Released

Obsoleted

Not Assigned