Chemical Components in the PDB

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6AD : Summary

Code

6AD

One-letter code

X

Molecule name

2-(methylsulfanyl)adenosine 5'-(trihydrogen diphosphate)

Systematic names

ProgramVersionName
ACDLabs 12.01 2-(methylsulfanyl)adenosine 5'-(trihydrogen diphosphate)
OpenEye OEToolkits 1.7.6 [(2R,3S,4R,5R)-5-(6-azanyl-2-methylsulfanyl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl phosphono hydrogen phosphate

Formula

C11 H17 N5 O10 P2 S

Formal charge

0

Molecular weight

473.293 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(nc(SC)nc12)N)C(O)C3O
SMILES CACTVS 3.385 CSc1nc(N)c2ncn([CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O)c2n1
SMILES OpenEye OEToolkits 1.7.6 CSc1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
Canonical SMILES CACTVS 3.385 CSc1nc(N)c2ncn([C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O)c2n1
Canonical SMILES OpenEye OEToolkits 1.7.6 CSc1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N

IUPAC InChI

InChI=1S/C11H17N5O10P2S/c1-29-11-14-8(12)5-9(15-11)16(3-13-5)10-7(18)6(17)4(25-10)2-24-28(22,23)26-27(19,20)21/h3-4,6-7,10,17-18H,2H2,1H3,(H,22,23)(H2,12,14,15)(H2,19,20,21)/t4-,6-,7-,10-/m1/s1

IUPAC InChI key

WLMZTKAZJUWXCB-KQYNXXCUSA-N
6AD

wwPDB Information

Atom count

46 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-03-31

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned