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- ChemComp-XJ4: N'-[[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-phenylazanyl-... -

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Basic information

EntryDatabase: PDB chemical components / ID: XJ4
NameName: 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

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Chemical information

Composition
Formula: C26H30N6O / Number of atoms: 63 / Formula weight: 442.556 / Formal charge: 0
Others

6j01
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: XJ4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6J01
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(Nc3ccccc3)c(C)c(n2)c4c(C)onc4C
OpenEye OEToolkits 2.0.6Cc1c(nc(nc1Nc2ccccc2)c3cccc(c3)CNCCNC)c4c(noc4C)C

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=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)

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InChIKey

InChI 1.03DVIUIRPCVXVFSX-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7faj:
CARM1 bound with compound 43

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