Chemical Components in the PDB

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ATS : Summary

Code

ATS

One-letter code

X

Molecule name

GAMMA-ARSONO-BETA, GAMMA-METHYLENEADENOSINE-5'-DIPHOSPHATE

Systematic names

ProgramVersionName
ACDLabs 10.04 5'-O-[(S)-{[(R)-(arsonomethyl)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosine
OpenEye OEToolkits 1.5.0 [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-(arsonomethyl)phosphinic acid

Formula

C11 H18 As N5 O12 P2

Formal charge

0

Molecular weight

549.156 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=[As](O)(O)CP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
SMILES CACTVS 3.341 Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)C[As](O)(O)=O)[CH](O)[CH]3O
SMILES OpenEye OEToolkits 1.5.0 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(C[As](=O)(O)O)O)O)O)N
Canonical SMILES CACTVS 3.341 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)C[As](O)(O)=O)[C@@H](O)[C@H]3O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(C[As](=O)(O)O)O)O)O)N

IUPAC InChI

InChI=1S/C11H18AsN5O12P2/c13-9-6-10(15-3-14-9)17(4-16-6)11-8(19)7(18)5(28-11)1-27-31(25,26)29-30(23,24)2-12(20,21)22/h3-5,7-8,11,18-19H,1-2H2,(H,23,24)(H,25,26)(H2,13,14,15)(H2,20,21,22)/t5-,7-,8-,11-/m1/s1

IUPAC InChI key

KHQOAQLQNLUEQN-IOSLPCCCSA-N
ATS

wwPDB Information

Atom count

49 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2001-03-28

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned