Chemical Components in the PDB

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M2A : Summary

Code

M2A

One-letter code

X

Molecule name

[(2~{R},3~{R},4~{R},5~{S})-2-(6-aminopurin-9-yl)-4-oxidanyl-5-[[oxidanyl(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] 2-(methylamino)benzoate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.4 [(2~{R},3~{R},4~{R},5~{S})-2-(6-aminopurin-9-yl)-4-oxidanyl-5-[[oxidanyl(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] 2-(methylamino)benzoate

Formula

C18 H22 N6 O11 P2

Formal charge

0

Molecular weight

560.348 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CNc1ccccc1C(=O)O[CH]2[CH](O)[CH](CO[P](O)(=O)O[P](O)(O)=O)O[CH]2n3cnc4c(N)ncnc34
SMILES OpenEye OEToolkits 2.0.4 CNc1ccccc1C(=O)OC2C(C(OC2n3cnc4c3ncnc4N)COP(=O)(O)OP(=O)(O)O)O
Canonical SMILES CACTVS 3.385 CNc1ccccc1C(=O)O[C@@H]2[C@H](O)[C@H](CO[P](O)(=O)O[P](O)(O)=O)O[C@H]2n3cnc4c(N)ncnc34
Canonical SMILES OpenEye OEToolkits 2.0.4 CNc1ccccc1C(=O)O[C@@H]2[C@@H]([C@@H](O[C@H]2n3cnc4c3ncnc4N)COP(=O)(O)OP(=O)(O)O)O

IUPAC InChI

InChI=1S/C18H22N6O11P2/c1-20-10-5-3-2-4-9(10)18(26)34-14-13(25)11(6-32-37(30,31)35-36(27,28)29)33-17(14)24-8-23-12-15(19)21-7-22-16(12)24/h2-5,7-8,11,13-14,17,20,25H,6H2,1H3,(H,30,31)(H2,19,21,22)(H2,27,28,29)/t11-,13+,14+,17+/m0/s1

IUPAC InChI key

FYQOZQIQCITNBC-ZCTGUTNYSA-N
M2A

wwPDB Information

Atom count

59 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-12-23

Last modified at

2016-02-19

Status

Released

Obsoleted

Not Assigned