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- ChemComp-CJG: 5,8-dichloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(4,6-dimethyl-2-... -

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Basic information

EntryDatabase: PDB chemical components / ID: CJG
NameName: 5,8-dichloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1(2H)-one

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Chemical information

Composition
Formula: C22H21Cl2N3O3 / Number of atoms: 51 / Formula weight: 446.326 / Formal charge: 0
Others

6b3w

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CJG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6B3W
History
Create componentSep 26, 2017
Initial releaseDec 27, 2017
External linksUniChem / ChemSpider / BindingDB / ChEMBL / ChemicalBook / Nikkaji / PubChem / SureChEMBL / ZINC / 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 12.01c1(cc(c(c2c1CCN(C2=O)CC3=C(C=C(C)NC3=O)C)Cl)c4c(noc4C)C)Cl
CACTVS 3.385CC1=CC(=C(CN2CCc3c(Cl)cc(c(Cl)c3C2=O)c4c(C)onc4C)C(=O)N1)C
OpenEye OEToolkits 2.0.6Cc1c(c(on1)C)c2cc(c3c(c2Cl)C(=O)N(CC3)CC4=C(C=C(NC4=O)C)C)Cl

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SMILES CANONICAL

CACTVS 3.385CC1=CC(=C(CN2CCc3c(Cl)cc(c(Cl)c3C2=O)c4c(C)onc4C)C(=O)N1)C
OpenEye OEToolkits 2.0.6Cc1c(c(on1)C)c2cc(c3c(c2Cl)C(=O)N(CC3)CC4=C(C=C(NC4=O)C)C)Cl

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InChI

InChI 1.03InChI=1S/C22H21Cl2N3O3/c1-10-7-11(2)25-21(28)16(10)9-27-6-5-14-17(23)8-15(20(24)19(14)22(27)29)18-12(3)26-30-13(18)4/h7-8H,5-6,9H2,1-4H3,(H,25,28)

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InChIKey

InChI 1.03PDKDOPJQPKXNCT-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015,8-dichloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1(2H)-one
OpenEye OEToolkits 2.0.65,8-bis(chloranyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(4,6-dimethyl-2-oxidanylidene-1~{H}-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one

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PDB entries

Showing all 1 items

PDB-6b3w:
Structure of Hs/AcPRC2 in complex with 5,8-dichloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1(2H)-one

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