Chemical Components in the PDB

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TGE : Summary

Code

TGE

One-letter code

X

Molecule name

7-(6-methoxypyridin-3-yl)-3-{[2-(morpholin-4-yl)ethyl]amino}-1-(2-propoxyethyl)pyrido[3,4-b]pyrazin-2(1H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 7-(6-methoxypyridin-3-yl)-3-{[2-(morpholin-4-yl)ethyl]amino}-1-(2-propoxyethyl)pyrido[3,4-b]pyrazin-2(1H)-one
OpenEye OEToolkits 1.7.2 7-(6-methoxypyridin-3-yl)-3-(2-morpholin-4-ylethylamino)-1-(2-propoxyethyl)pyrido[3,4-b]pyrazin-2-one

Formula

C24 H32 N6 O4

Formal charge

0

Molecular weight

468.549 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C2N(c3cc(ncc3N=C2NCCN1CCOCC1)c4ccc(OC)nc4)CCOCCC
SMILES CACTVS 3.370 CCCOCCN1C(=O)C(=Nc2cnc(cc12)c3ccc(OC)nc3)NCCN4CCOCC4
SMILES OpenEye OEToolkits 1.7.2 CCCOCCN1c2cc(ncc2N=C(C1=O)NCCN3CCOCC3)c4ccc(nc4)OC
Canonical SMILES CACTVS 3.370 CCCOCCN1C(=O)C(=Nc2cnc(cc12)c3ccc(OC)nc3)NCCN4CCOCC4
Canonical SMILES OpenEye OEToolkits 1.7.2 CCCOCCN1c2cc(ncc2N=C(C1=O)NCCN3CCOCC3)c4ccc(nc4)OC

IUPAC InChI

InChI=1S/C24H32N6O4/c1-3-11-33-14-10-30-21-15-19(18-4-5-22(32-2)27-16-18)26-17-20(21)28-23(24(30)31)25-6-7-29-8-12-34-13-9-29/h4-5,15-17H,3,6-14H2,1-2H3,(H,25,28)

IUPAC InChI key

OFRWMWHKNKWEHT-UHFFFAOYSA-N
TGE

wwPDB Information

Atom count

66 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-08-25

Last modified at

2011-11-04

Status

Released

Obsoleted

Not Assigned