Chemical Components in the PDB

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AP7 : Summary

Code

AP7

One-letter code

A

Molecule name

N1-PROTONATED ADENOSINE-5'-MONOPHOSPHATE

Systematic names

ProgramVersionName
ACDLabs 12.01 5'-adenylic acid
OpenEye OEToolkits 1.7.0 [(2R,3S,4R,5R)-5-(6-azanylpurin-1-ium-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl dihydrogen phosphate

Formula

C10 H15 N5 O7 P

Formal charge

1

Molecular weight

348.229 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(O)(O)OCC3OC(n2cnc1c(N)[nH+]cnc12)C(O)C3O
SMILES CACTVS 3.370 Nc1[nH+]cnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
SMILES OpenEye OEToolkits 1.7.0 c1[nH+]c(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N
Canonical SMILES CACTVS 3.370 Nc1[nH+]cnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
Canonical SMILES OpenEye OEToolkits 1.7.0 c1[nH+]c(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N

IUPAC InChI

InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/p+1/t4-,6-,7-,10-/m1/s1

IUPAC InChI key

UDMBCSSLTHHNCD-KQYNXXCUSA-O
AP7

wwPDB Information

Atom count

38 (23 without Hydrogen)

Polymer type

Ribonucleotide

Type description

RNA LINKING

Type code

ATOMN

Is modified

Yes

Standard parent

A

Defined at

2004-08-10

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned