Chemical Components in the PDB

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ER8 : Summary

Code

ER8

One-letter code

X

Molecule name

~{N}-~{tert}-butyl-2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]ethanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 ~{N}-~{tert}-butyl-2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]ethanamide

Formula

C23 H28 Cl N5 O3

Formal charge

0

Molecular weight

457.953 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)(C)NC(=O)CN1Cc2ccc(cc2C1=O)c3nc(NC4CCOCC4)ncc3Cl
SMILES OpenEye OEToolkits 2.0.6 CC(C)(C)NC(=O)CN1Cc2ccc(cc2C1=O)c3c(cnc(n3)NC4CCOCC4)Cl
Canonical SMILES CACTVS 3.385 CC(C)(C)NC(=O)CN1Cc2ccc(cc2C1=O)c3nc(NC4CCOCC4)ncc3Cl
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)(C)NC(=O)CN1Cc2ccc(cc2C1=O)c3c(cnc(n3)NC4CCOCC4)Cl

IUPAC InChI

InChI=1S/C23H28ClN5O3/c1-23(2,3)28-19(30)13-29-12-15-5-4-14(10-17(15)21(29)31)20-18(24)11-25-22(27-20)26-16-6-8-32-9-7-16/h4-5,10-11,16H,6-9,12-13H2,1-3H3,(H,28,30)(H,25,26,27)

IUPAC InChI key

ZREYQWDDINYDOY-UHFFFAOYSA-N
ER8

wwPDB Information

Atom count

60 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-04-11

Last modified at

2018-05-25

Status

Released

Obsoleted

Not Assigned