Chemical Components in the PDB

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3AT : Summary

Code

3AT

One-letter code

X

Molecule name

3'-DEOXYADENOSINE-5'-TRIPHOSPHATE

Synonyms

CORDYCEPIN TRIPHOSPHATE

Systematic names

ProgramVersionName
ACDLabs 10.04 3'-deoxyadenosine 5'-(tetrahydrogen triphosphate)
OpenEye OEToolkits 1.5.0 [[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate

Formula

C10 H16 N5 O12 P3

Formal charge

0

Molecular weight

491.182 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3
SMILES CACTVS 3.385 Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)C[CH]3O
SMILES OpenEye OEToolkits 1.7.5 c1nc(c2c(n1)n(cn2)C3C(CC(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N
Canonical SMILES CACTVS 3.385 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)C[C@H]3O
Canonical SMILES OpenEye OEToolkits 1.7.5 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H](C[C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O)N

IUPAC InChI

InChI=1S/C10H16N5O12P3/c11-8-7-9(13-3-12-8)15(4-14-7)10-6(16)1-5(25-10)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-6,10,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19)/t5-,6+,10+/m0/s1

IUPAC InChI key

NLIHPCYXRYQPSD-BAJZRUMYSA-N
3AT

wwPDB Information

Atom count

46 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2000-06-21

Last modified at

2012-01-05

Status

Released

Obsoleted

Not Assigned