Chemical Components in the PDB

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AU1 : Summary

Code

AU1

One-letter code

X

Molecule name

5'-O-[(R)-hydroxy(phosphonoamino)phosphoryl]adenosine

Synonyms

Adenosine 5-(alpha,beta-imido)diphosphate

Systematic names

ProgramVersionName
ACDLabs 12.01 5'-O-[(R)-hydroxy(phosphonoamino)phosphoryl]adenosine
OpenEye OEToolkits 1.7.6 [[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]amino]phosphonic acid

Formula

C10 H16 N6 O9 P2

Formal charge

0

Molecular weight

426.216 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(O)(O)NP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
SMILES CACTVS 3.370 Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
SMILES OpenEye OEToolkits 1.7.6 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(NP(=O)(O)O)O)O)O)N
Canonical SMILES CACTVS 3.370 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O
Canonical SMILES OpenEye OEToolkits 1.7.6 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(NP(=O)(O)O)O)O)O)N

IUPAC InChI

InChI=1S/C10H16N6O9P2/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(25-10)1-24-27(22,23)15-26(19,20)21/h2-4,6-7,10,17-18H,1H2,(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1

IUPAC InChI key

FJNYKURUYWTJIG-KQYNXXCUSA-N
AU1

wwPDB Information

Atom count

43 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-05-03

Last modified at

2013-07-12

Status

Released

Obsoleted

Not Assigned