Chemical Components in the PDB

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103 : Summary

Code

103

One-letter code

X

Molecule name

2',5'-DIDEOXY-ADENOSINE 3'-MONOPHOSPHATE

Systematic names

ProgramVersionName
ACDLabs 10.04 2',5'-dideoxy-3'-adenylic acid
OpenEye OEToolkits 1.5.0 [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-methyl-oxolan-3-yl] dihydrogen phosphate

Formula

C10 H14 N5 O5 P

Formal charge

0

Molecular weight

315.222 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(O)(O)OC3C(OC(n2cnc1c(ncnc12)N)C3)C
SMILES CACTVS 3.341 C[CH]1O[CH](C[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
SMILES OpenEye OEToolkits 1.5.0 CC1C(CC(O1)n2cnc3c2ncnc3N)OP(=O)(O)O
Canonical SMILES CACTVS 3.341 C[C@H]1O[C@H](C[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@@H]1[C@H](C[C@@H](O1)n2cnc3c2ncnc3N)OP(=O)(O)O

IUPAC InChI

InChI=1S/C10H14N5O5P/c1-5-6(20-21(16,17)18)2-7(19-5)15-4-14-8-9(11)12-3-13-10(8)15/h3-7H,2H2,1H3,(H2,11,12,13)(H2,16,17,18)/t5-,6+,7-/m1/s1

IUPAC InChI key

NFGZMOICZSFFLB-DSYKOEDSSA-N
103

wwPDB Information

Atom count

35 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-08-17

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned