Chemical Components in the PDB

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229 : Summary

Code

229

One-letter code

X

Molecule name

7-({[(1R,2S)-2,3-DIHYDROXY-1-(HYDROXYMETHYL)PROPYL]AMINO}METHYL)-3,5-DIHYDRO-4H-PYRROLO[3,2-D]PYRIMIDIN-4-ONE

Systematic names

ProgramVersionName
ACDLabs 10.04 7-({[(1R,2S)-2,3-dihydroxy-1-(hydroxymethyl)propyl]amino}methyl)-3,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one
OpenEye OEToolkits 1.5.0 7-[[[(2R,3S)-1,3,4-trihydroxybutan-2-yl]amino]methyl]-3,5-dihydropyrrolo[2,3-e]pyrimidin-4-one

Formula

C11 H16 N4 O4

Formal charge

0

Molecular weight

268.269 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1c2c(N=CN1)c(cn2)CNC(C(O)CO)CO
SMILES CACTVS 3.341 OC[CH](O)[CH](CO)NCc1c[nH]c2C(=O)NC=Nc12
SMILES OpenEye OEToolkits 1.5.0 c1c(c2c([nH]1)C(=O)NC=N2)CNC(CO)C(CO)O
Canonical SMILES CACTVS 3.341 OC[C@@H](O)[C@@H](CO)NCc1c[nH]c2C(=O)NC=Nc12
Canonical SMILES OpenEye OEToolkits 1.5.0 c1c(c2c([nH]1)C(=O)NC=N2)CN[C@H](CO)[C@@H](CO)O

IUPAC InChI

InChI=1S/C11H16N4O4/c16-3-7(8(18)4-17)12-1-6-2-13-10-9(6)14-5-15-11(10)19/h2,5,7-8,12-13,16-18H,1,3-4H2,(H,14,15,19)/t7-,8-/m1/s1

IUPAC InChI key

CGYSFECPLYEOMH-HTQZYQBOSA-N
229

wwPDB Information

Atom count

35 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-03-14

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned