Chemical Components in the PDB

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2DA : Summary

Code

2DA

One-letter code

A

Molecule name

2',3'-DIDEOXYADENOSINE-5'-MONOPHOSPHATE

Systematic names

ProgramVersionName
ACDLabs 10.04 [(2S,5R)-5-(6-amino-9H-purin-9-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate
OpenEye OEToolkits 1.5.0 [(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl 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)OCC3OC(n2cnc1c(ncnc12)N)CC3
SMILES CACTVS 3.341 Nc1ncnc2n(cnc12)[CH]3CC[CH](CO[P](O)(O)=O)O3
SMILES OpenEye OEToolkits 1.5.0 c1nc(c2c(n1)n(cn2)C3CCC(O3)COP(=O)(O)O)N
Canonical SMILES CACTVS 3.341 Nc1ncnc2n(cnc12)[C@H]3CC[C@@H](CO[P](O)(O)=O)O3
Canonical SMILES OpenEye OEToolkits 1.5.0 c1nc(c2c(n1)n(cn2)[C@H]3CC[C@H](O3)COP(=O)(O)O)N

IUPAC InChI

InChI=1S/C10H14N5O5P/c11-9-8-10(13-4-12-9)15(5-14-8)7-2-1-6(20-7)3-19-21(16,17)18/h4-7H,1-3H2,(H2,11,12,13)(H2,16,17,18)/t6-,7+/m0/s1

IUPAC InChI key

PUSXDQXVJDGIBK-NKWVEPMBSA-N
2DA

wwPDB Information

Atom count

35 (21 without Hydrogen)

Polymer type

Deoxy ribonucleotide

Type description

DNA LINKING

Type code

ATOMN

Is modified

Yes

Standard parent

DA

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned