Chemical Components in the PDB

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XJ4 : Summary

Code

XJ4

One-letter code

X

Molecule name

N'-[[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-phenylazanyl-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-phenylazanyl-pyrimidin-2-yl]phenyl]methyl]-~{N}-methyl-ethane-1,2-diamine

Formula

C26 H30 N6 O

Formal charge

0

Molecular weight

442.556 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CNCCNCc1cccc(c1)c2nc(Nc3ccccc3)c(C)c(n2)c4c(C)onc4C
SMILES OpenEye OEToolkits 2.0.6 Cc1c(nc(nc1Nc2ccccc2)c3cccc(c3)CNCCNC)c4c(noc4C)C
Canonical SMILES CACTVS 3.385 CNCCNCc1cccc(c1)c2nc(Nc3ccccc3)c(C)c(n2)c4c(C)onc4C
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1c(nc(nc1Nc2ccccc2)c3cccc(c3)CNCCNC)c4c(noc4C)C

IUPAC InChI

InChI=1S/C26H30N6O/c1-17-24(23-18(2)32-33-19(23)3)30-26(31-25(17)29-22-11-6-5-7-12-22)21-10-8-9-20(15-21)16-28-14-13-27-4/h5-12,15,27-28H,13-14,16H2,1-4H3,(H,29,30,31)

IUPAC InChI key

DVIUIRPCVXVFSX-UHFFFAOYSA-N
XJ4

wwPDB Information

Atom count

63 (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