Chemical Components in the PDB

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KE8 : Summary

Code

KE8

One-letter code

X

Molecule name

6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5-(2-morpholin-4-ylethyl)thieno[2,3-c]pyrrol-4-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5-(2-morpholin-4-ylethyl)thieno[2,3-c]pyrrol-4-one

Formula

C22 H27 N7 O2 S

Formal charge

0

Molecular weight

453.56 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cn1nccc1Nc2nccc(n2)c3sc4c(c3)C(=O)N(CCN5CCOCC5)C4(C)C
SMILES OpenEye OEToolkits 2.0.7 CC1(c2c(cc(s2)c3ccnc(n3)Nc4ccnn4C)C(=O)N1CCN5CCOCC5)C
Canonical SMILES CACTVS 3.385 Cn1nccc1Nc2nccc(n2)c3sc4c(c3)C(=O)N(CCN5CCOCC5)C4(C)C
Canonical SMILES OpenEye OEToolkits 2.0.7 CC1(c2c(cc(s2)c3ccnc(n3)Nc4ccnn4C)C(=O)N1CCN5CCOCC5)C

IUPAC InChI

InChI=1S/C22H27N7O2S/c1-22(2)19-15(20(30)29(22)9-8-28-10-12-31-13-11-28)14-17(32-19)16-4-6-23-21(25-16)26-18-5-7-24-27(18)3/h4-7,14H,8-13H2,1-3H3,(H,23,25,26)

IUPAC InChI key

JNPRPMBJODOFEC-UHFFFAOYSA-N
KE8

wwPDB Information

Atom count

59 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-05-15

Last modified at

2019-11-29

Status

Released

Obsoleted

Not Assigned