Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

N6E : Summary

Code

N6E

One-letter code

X

Molecule name

N6-Methyladenosine 5'-triphosphate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 [[(2~{R},3~{S},4~{R},5~{R})-5-[6-(methylamino)purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate

Formula

C11 H18 N5 O13 P3

Formal charge

0

Molecular weight

521.208 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CNc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
SMILES OpenEye OEToolkits 2.0.7 CNc1c2c(ncn1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O
Canonical SMILES CACTVS 3.385 CNc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
Canonical SMILES OpenEye OEToolkits 2.0.7 CNc1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O

IUPAC InChI

InChI=1S/C11H18N5O13P3/c1-12-9-6-10(14-3-13-9)16(4-15-6)11-8(18)7(17)5(27-11)2-26-31(22,23)29-32(24,25)28-30(19,20)21/h3-5,7-8,11,17-18H,2H2,1H3,(H,22,23)(H,24,25)(H,12,13,14)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1

IUPAC InChI key

LCQWKKZWHQFOAH-IOSLPCCCSA-N
N6E

wwPDB Information

Atom count

50 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-11-14

Last modified at

2020-09-18

Status

Released

Obsoleted

Not Assigned