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- ChemComp-XJ3: N'-[[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylami... -

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Basic information

EntryDatabase: PDB chemical components / ID: XJ3
NameName: 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

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Chemical information

Composition
Formula: C25H34N6O2 / Number of atoms: 67 / Formula weight: 450.576 / Formal charge: 0
Others

6izu
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: XJ3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6IZU
History
Create componentJan 10, 2019
Initial releaseNov 24, 2021
External linksUniChem / ChemSpider / ChEMBL / PubChem / SureChEMBL / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

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

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=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)

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InChIKey

InChI 1.03HUESDICJTDCQLW-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7fai:
CARM1 bound with compound 9

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