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- ChemComp-JEJ: 3-(2-chlorophenyl)-6-{4-[(dimethylamino)methyl]phenyl}-5-methyl[1... -

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Basic information

EntryDatabase: PDB chemical components / ID: JEJ
NameName: 3-(2-chlorophenyl)-6-{4-[(dimethylamino)methyl]phenyl}-5-methyl[1,2]oxazolo[4,5-c]pyridin-4(5H)-one

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Chemical information

Composition
Formula: C22H20ClN3O2 / Number of atoms: 48 / Formula weight: 393.866 / Formal charge: 0
Others

6md9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JEJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6MD9
History
Create componentSep 5, 2018
Initial releaseFeb 13, 2019
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01c1cccc(c1Cl)c2c4c(on2)C=C(c3ccc(cc3)CN(C)C)N(C)C4=O
CACTVS 3.385CN(C)Cc1ccc(cc1)C2=Cc3onc(c4ccccc4Cl)c3C(=O)N2C
OpenEye OEToolkits 2.0.6CN1C(=Cc2c(c(no2)c3ccccc3Cl)C1=O)c4ccc(cc4)CN(C)C

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SMILES CANONICAL

CACTVS 3.385CN(C)Cc1ccc(cc1)C2=Cc3onc(c4ccccc4Cl)c3C(=O)N2C
OpenEye OEToolkits 2.0.6CN1C(=Cc2c(c(no2)c3ccccc3Cl)C1=O)c4ccc(cc4)CN(C)C

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InChI

InChI 1.03InChI=1S/C22H20ClN3O2/c1-25(2)13-14-8-10-15(11-9-14)18-12-19-20(22(27)26(18)3)21(24-28-19)16-6-4-5-7-17(16)23/h4-12H,13H2,1-3H3

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InChIKey

InChI 1.03WXMDAZVVTXLFMQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-(2-chlorophenyl)-6-{4-[(dimethylamino)methyl]phenyl}-5-methyl[1,2]oxazolo[4,5-c]pyridin-4(5H)-one
OpenEye OEToolkits 2.0.63-(2-chlorophenyl)-6-[4-[(dimethylamino)methyl]phenyl]-5-methyl-[1,2]oxazolo[4,5-c]pyridin-4-one

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PDB entries

Showing all 1 items

PDB-6md9:
NON-RECEPTOR PROTEIN TYROSINE PHOSPHATASE SHP2 IN COMPLEX WITH ALLOSTERIC INHIBITOR Isoxazolo-pyridinone 3

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