Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

4WE : Summary

Code

4WE

One-letter code

X

Molecule name

4-({5-fluoro-4-[2-methyl-1-(propan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-yl}amino)-N-[2-(piperidin-1-yl)ethyl]benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-({5-fluoro-4-[2-methyl-1-(propan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-yl}amino)-N-[2-(piperidin-1-yl)ethyl]benzamide
OpenEye OEToolkits 1.9.2 4-[[5-fluoranyl-4-(2-methyl-3-propan-2-yl-imidazol-4-yl)pyrimidin-2-yl]amino]-N-(2-piperidin-1-ylethyl)benzamide

Formula

C25 H32 F N7 O

Formal charge

0

Molecular weight

465.566 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC(C)n1c(C)ncc1c4c(cnc(Nc3ccc(C(NCCN2CCCCC2)=O)cc3)n4)F
SMILES CACTVS 3.385 CC(C)n1c(C)ncc1c2nc(Nc3ccc(cc3)C(=O)NCCN4CCCCC4)ncc2F
SMILES OpenEye OEToolkits 1.9.2 Cc1ncc(n1C(C)C)c2c(cnc(n2)Nc3ccc(cc3)C(=O)NCCN4CCCCC4)F
Canonical SMILES CACTVS 3.385 CC(C)n1c(C)ncc1c2nc(Nc3ccc(cc3)C(=O)NCCN4CCCCC4)ncc2F
Canonical SMILES OpenEye OEToolkits 1.9.2 Cc1ncc(n1C(C)C)c2c(cnc(n2)Nc3ccc(cc3)C(=O)NCCN4CCCCC4)F

IUPAC InChI

InChI=1S/C25H32FN7O/c1-17(2)33-18(3)28-16-22(33)23-21(26)15-29-25(31-23)30-20-9-7-19(8-10-20)24(34)27-11-14-32-12-5-4-6-13-32/h7-10,15-17H,4-6,11-14H2,1-3H3,(H,27,34)(H,29,30,31)

IUPAC InChI key

PGXDTVQNUCGXDO-UHFFFAOYSA-N
4WE

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

2015-06-11

Last modified at

2016-04-29

Status

Released

Obsoleted

Not Assigned