Chemical Components in the PDB

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1DA : Summary

Code

1DA

One-letter code

X

Molecule name

1-DEAZA-ADENOSINE

Systematic names

ProgramVersionName
ACDLabs 10.04 3-beta-D-ribofuranosyl-3H-imidazo[4,5-b]pyridin-7-amine
OpenEye OEToolkits 1.5.0 (2R,3R,4S,5R)-2-(7-aminoimidazo[5,4-b]pyridin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol

Formula

C11 H14 N4 O4

Formal charge

0

Molecular weight

266.253 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 n2c1c(N)ccnc1n(c2)C3OC(C(O)C3O)CO
SMILES CACTVS 3.341 Nc1ccnc2n(cnc12)[CH]3O[CH](CO)[CH](O)[CH]3O
SMILES OpenEye OEToolkits 1.5.0 c1cnc2c(c1N)ncn2C3C(C(C(O3)CO)O)O
Canonical SMILES CACTVS 3.341 Nc1ccnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cnc2c(c1N)ncn2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O

IUPAC InChI

InChI=1S/C11H14N4O4/c12-5-1-2-13-10-7(5)14-4-15(10)11-9(18)8(17)6(3-16)19-11/h1-2,4,6,8-9,11,16-18H,3H2,(H2,12,13)/t6-,8-,9-,11-/m1/s1

IUPAC InChI key

NVUDDRWKCUAERS-PNHWDRBUSA-N
1DA

wwPDB Information

Atom count

33 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-10-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned