Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

DX6 : Summary

Code

DX6

One-letter code

X

Molecule name

2-amino-5-(2-phenylethyl)-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one

Systematic names

ProgramVersionName
ACDLabs 10.04 2-amino-5-(2-phenylethyl)-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one
OpenEye OEToolkits 1.5.0 2-amino-5-phenethyl-3,7-dihydropyrrolo[3,2-e]pyrimidin-4-one

Formula

C14 H14 N4 O

Formal charge

0

Molecular weight

254.287 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1c2c(cnc2N=C(N1)N)CCc3ccccc3
SMILES CACTVS 3.341 NC1=Nc2[nH]cc(CCc3ccccc3)c2C(=O)N1
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)CCc2c[nH]c3c2C(=O)NC(=N3)N
Canonical SMILES CACTVS 3.341 NC1=Nc2[nH]cc(CCc3ccccc3)c2C(=O)N1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)CCc2c[nH]c3c2C(=O)NC(=N3)N

IUPAC InChI

InChI=1S/C14H14N4O/c15-14-17-12-11(13(19)18-14)10(8-16-12)7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H4,15,16,17,18,19)

IUPAC InChI key

GPZHVIFHNQJWLA-UHFFFAOYSA-N
DX6

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

2007-12-17

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned