Chemical Components in the PDB

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28F : Summary

Code

28F

One-letter code

X

Molecule name

1-ethyl-3-{6-(pyrimidin-5-yl)-5-[(3R)-tetrahydrofuran-3-ylmethoxy][1,3]thiazolo[5,4-b]pyridin-2-yl}urea

Systematic names

ProgramVersionName
ACDLabs 12.01 1-ethyl-3-{6-(pyrimidin-5-yl)-5-[(3R)-tetrahydrofuran-3-ylmethoxy][1,3]thiazolo[5,4-b]pyridin-2-yl}urea
OpenEye OEToolkits 1.7.6 1-ethyl-3-[5-[[(3R)-oxolan-3-yl]methoxy]-6-pyrimidin-5-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea

Formula

C18 H20 N6 O3 S

Formal charge

0

Molecular weight

400.455 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NCC)Nc1nc2cc(c(nc2s1)OCC3CCOC3)c4cncnc4
SMILES CACTVS 3.385 CCNC(=O)Nc1sc2nc(OC[CH]3CCOC3)c(cc2n1)c4cncnc4
SMILES OpenEye OEToolkits 1.7.6 CCNC(=O)Nc1nc2cc(c(nc2s1)OCC3CCOC3)c4cncnc4
Canonical SMILES CACTVS 3.385 CCNC(=O)Nc1sc2nc(OC[C@@H]3CCOC3)c(cc2n1)c4cncnc4
Canonical SMILES OpenEye OEToolkits 1.7.6 CCNC(=O)Nc1nc2cc(c(nc2s1)OC[C@@H]3CCOC3)c4cncnc4

IUPAC InChI

InChI=1S/C18H20N6O3S/c1-2-21-17(25)24-18-22-14-5-13(12-6-19-10-20-7-12)15(23-16(14)28-18)27-9-11-3-4-26-8-11/h5-7,10-11H,2-4,8-9H2,1H3,(H2,21,22,24,25)/t11-/m1/s1

IUPAC InChI key

GVEJQEIIQCQRCC-LLVKDONJSA-N
28F

wwPDB Information

Atom count

48 (28 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