Chemical Components in the PDB

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28G : Summary

Code

28G

One-letter code

X

Molecule name

1-{5-[2-(morpholin-4-yl)ethoxy]-6-(pyridin-3-yl)[1,3]thiazolo[5,4-b]pyridin-2-yl}-3-prop-2-en-1-ylurea

Systematic names

ProgramVersionName
ACDLabs 12.01 1-{5-[2-(morpholin-4-yl)ethoxy]-6-(pyridin-3-yl)[1,3]thiazolo[5,4-b]pyridin-2-yl}-3-prop-2-en-1-ylurea
OpenEye OEToolkits 1.7.6 1-[5-(2-morpholin-4-ylethoxy)-6-pyridin-3-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-prop-2-enyl-urea

Formula

C21 H24 N6 O3 S

Formal charge

0

Molecular weight

440.519 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NC\C=C)Nc1nc2cc(c(nc2s1)OCCN3CCOCC3)c4cccnc4
SMILES CACTVS 3.385 C=CCNC(=O)Nc1sc2nc(OCCN3CCOCC3)c(cc2n1)c4cccnc4
SMILES OpenEye OEToolkits 1.7.6 C=CCNC(=O)Nc1nc2cc(c(nc2s1)OCCN3CCOCC3)c4cccnc4
Canonical SMILES CACTVS 3.385 C=CCNC(=O)Nc1sc2nc(OCCN3CCOCC3)c(cc2n1)c4cccnc4
Canonical SMILES OpenEye OEToolkits 1.7.6 C=CCNC(=O)Nc1nc2cc(c(nc2s1)OCCN3CCOCC3)c4cccnc4

IUPAC InChI

InChI=1S/C21H24N6O3S/c1-2-5-23-20(28)26-21-24-17-13-16(15-4-3-6-22-14-15)18(25-19(17)31-21)30-12-9-27-7-10-29-11-8-27/h2-4,6,13-14H,1,5,7-12H2,(H2,23,24,26,28)

IUPAC InChI key

AQPJGKCFASTZAW-UHFFFAOYSA-N
28G

wwPDB Information

Atom count

55 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-09-10

Last modified at

2013-10-11

Status

Released

Obsoleted

Not Assigned