Chemical Components in the PDB

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MAP : Summary

Code

MAP

One-letter code

X

Molecule name

MAGNESIUM-5'-ADENYLY-IMIDO-TRIPHOSPHATE

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-[oxidanyl-(phosphonoamino)phosphoryl]oxy-phosphoryl]oxymagnesium

Formula

C10 H16 Mg N6 O12 P3

Formal charge

0

Molecular weight

529.493 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](=O)(O[Mg])O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
SMILES OpenEye OEToolkits 2.0.7 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O[Mg])OP(=O)(NP(=O)(O)O)O)O)O)N
Canonical SMILES CACTVS 3.385 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](=O)(O[Mg])O[P](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O
Canonical SMILES OpenEye OEToolkits 2.0.7 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O[Mg])O[P@](=O)(NP(=O)(O)O)O)O)O)N

IUPAC InChI

InChI=1S/C10H17N6O12P3.Mg.H/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21;;/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23);;/q;+1;/p-1/t4-,6-,7-,10-;;/m1../s1

IUPAC InChI key

QTQJEIANUKJRTB-IDIVVRGQSA-M
MAP

wwPDB Information

Atom count

48 (32 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

2023-09-23

Status

Released

Obsoleted

Not Assigned