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- ChemComp-ZYN: 6-(3-chloro-4-fluorobenzyl)-4-hydroxy-N,N-dimethyl-2-(1-methyleth... -

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Basic information

EntryDatabase: PDB chemical components / ID: ZYN
NameName: 6-(3-chloro-4-fluorobenzyl)-4-hydroxy-N,N-dimethyl-2-(1-methylethyl)-3,5-dioxo-2,3,5,6,7,8-hexahydro-2,6-naphthyridine-1-carboxamide

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Chemical information

Composition
Formula: C21H23ClFN3O4 / Number of atoms: 53 / Formula weight: 435.876 / Formal charge: 0
Others

3oyh

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ZYN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3OYH
History
Create componentOct 4, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / ChEMBL / Nikkaji / PubChem / PubChem_TPharma / 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 12.01Fc1ccc(cc1Cl)CN3C(=O)C2=C(O)C(=O)N(C(=C2CC3)C(=O)N(C)C)C(C)C
CACTVS 3.370CC(C)N1C(=O)C(=C2C(=O)N(CCC2=C1C(=O)N(C)C)Cc3ccc(F)c(Cl)c3)O
OpenEye OEToolkits 1.7.0CC(C)N1C(=C2CCN(C(=O)C2=C(C1=O)O)Cc3ccc(c(c3)Cl)F)C(=O)N(C)C

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SMILES CANONICAL

CACTVS 3.370CC(C)N1C(=O)C(=C2C(=O)N(CCC2=C1C(=O)N(C)C)Cc3ccc(F)c(Cl)c3)O
OpenEye OEToolkits 1.7.0CC(C)N1C(=C2CCN(C(=O)C2=C(C1=O)O)Cc3ccc(c(c3)Cl)F)C(=O)N(C)C

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InChI

InChI 1.03InChI=1S/C21H23ClFN3O4/c1-11(2)26-17(20(29)24(3)4)13-7-8-25(19(28)16(13)18(27)21(26)30)10-12-5-6-15(23)14(22)9-12/h5-6,9,11,27H,7-8,10H2,1-4H3

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InChIKey

InChI 1.03HFCJYZIWLQSWGP-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-(3-chloro-4-fluorobenzyl)-4-hydroxy-N,N-dimethyl-3,5-dioxo-2-(propan-2-yl)-2,3,5,6,7,8-hexahydro-2,6-naphthyridine-1-carboxamide
OpenEye OEToolkits 1.7.06-[(3-chloro-4-fluoro-phenyl)methyl]-4-hydroxy-N,N-dimethyl-3,5-dioxo-2-propan-2-yl-7,8-dihydro-2,6-naphthyridine-1-carboxamide

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PDB entries

Showing all 1 items

PDB-3oyh:
Crystal structure of the Prototype Foamy Virus (PFV) intasome in complex with magnesium and the INSTI MK0536

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