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- ChemComp-CJD: 5,8-dichloro-2-[(4-methoxy-6-methyl-2-oxo-1,2-dihydropyridin-3-yl... -

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Basic information

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

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Chemical information

Composition
Formula: C22H24Cl2N2O5 / Number of atoms: 55 / Formula weight: 467.342 / Formal charge: 0
Others

4w2r

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CJD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4W2R
History
Create componentSep 26, 2017
Modify formulaDec 6, 2017
Initial releaseDec 27, 2017
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 12.01c12c(cc(c(c1C(=O)N(CC2)CC3=C(C=C(C)NC3=O)OC)Cl)C(C4COC4)OC)Cl
CACTVS 3.385CO[CH](C1COC1)c2cc(Cl)c3CCN(CC4=C(OC)C=C(C)NC4=O)C(=O)c3c2Cl
OpenEye OEToolkits 2.0.6CC1=CC(=C(C(=O)N1)CN2CCc3c(cc(c(c3C2=O)Cl)C(C4COC4)OC)Cl)OC

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SMILES CANONICAL

CACTVS 3.385CO[C@H](C1COC1)c2cc(Cl)c3CCN(CC4=C(OC)C=C(C)NC4=O)C(=O)c3c2Cl
OpenEye OEToolkits 2.0.6CC1=CC(=C(C(=O)N1)CN2CCc3c(cc(c(c3C2=O)Cl)[C@@H](C4COC4)OC)Cl)OC

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InChI

InChI 1.03InChI=1S/C22H24Cl2N2O5/c1-11-6-17(29-2)15(21(27)25-11)8-26-5-4-13-16(23)7-14(19(24)18(13)22(26)28)20(30-3)12-9-31-10-12/h6-7,12,20H,4-5,8-10H2,1-3H3,(H,25,27)/t20-/m1/s1

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InChIKey

InChI 1.03RXCVUHMIWHRLDF-HXUWFJFHSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-4w2r:
Structure of Hs/AcPRC2 in complex with 5,8-dichloro-2-[(4-methoxy-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-7-[(R)-methoxy(oxetan-3-yl)methyl]-3,4-dihydroisoquinolin-1(2H)-one

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