Chemical Components in the PDB

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XJ3 : Summary

Code

XJ3

One-letter code

X

Molecule name

N'-[[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenyl]methyl]-N-methyl-ethane-1,2-diamine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 ~{N}'-[[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenyl]methyl]-~{N}-methyl-ethane-1,2-diamine

Formula

C25 H34 N6 O2

Formal charge

0

Molecular weight

450.576 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CNCCNCc1cccc(c1)c2nc(NC3CCOCC3)c(C)c(n2)c4c(C)onc4C
SMILES OpenEye OEToolkits 2.0.6 Cc1c(nc(nc1NC2CCOCC2)c3cccc(c3)CNCCNC)c4c(noc4C)C
Canonical SMILES CACTVS 3.385 CNCCNCc1cccc(c1)c2nc(NC3CCOCC3)c(C)c(n2)c4c(C)onc4C
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1c(nc(nc1NC2CCOCC2)c3cccc(c3)CNCCNC)c4c(noc4C)C

IUPAC InChI

InChI=1S/C25H34N6O2/c1-16-23(22-17(2)31-33-18(22)3)29-25(30-24(16)28-21-8-12-32-13-9-21)20-7-5-6-19(14-20)15-27-11-10-26-4/h5-7,14,21,26-27H,8-13,15H2,1-4H3,(H,28,29,30)

IUPAC InChI key

HUESDICJTDCQLW-UHFFFAOYSA-N
XJ3

wwPDB Information

Atom count

67 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-01-10

Last modified at

2021-11-19

Status

Released

Obsoleted

Not Assigned