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- ChemComp-06I: 5-(3-{3-chloro-5-[(5-methyl-1,3-thiazol-4-yl)methoxy]phenyl}-2-ox... -

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Basic information

EntryDatabase: PDB chemical components / ID: 06I
NameName: 5-(3-{3-chloro-5-[(5-methyl-1,3-thiazol-4-yl)methoxy]phenyl}-2-oxo-2H-[1,3'-bipyridin]-5-yl)pyrimidine-2,4(1H,3H)-dione

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Chemical information

Composition
Formula: C25H18ClN5O4S / Number of atoms: 54 / Formula weight: 519.96 / Formal charge: 0
Others

7n44

Type: non-polymer / PDB classification: HETAIN / Three letter code: 06I / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7N44
History
Create componentJun 3, 2021
Initial releaseJul 21, 2021
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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 12.01O=C1NC=C(C(=O)N1)C=1C=C(C(=O)N(C=1)c1cccnc1)c1cc(cc(Cl)c1)OCc1ncsc1C
CACTVS 3.385Cc1scnc1COc2cc(Cl)cc(c2)C3=CC(=CN(C3=O)c4cccnc4)C5=CNC(=O)NC5=O
OpenEye OEToolkits 2.0.7Cc1c(ncs1)COc2cc(cc(c2)Cl)C3=CC(=CN(C3=O)c4cccnc4)C5=CNC(=O)NC5=O

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SMILES CANONICAL

CACTVS 3.385Cc1scnc1COc2cc(Cl)cc(c2)C3=CC(=CN(C3=O)c4cccnc4)C5=CNC(=O)NC5=O
OpenEye OEToolkits 2.0.7Cc1c(ncs1)COc2cc(cc(c2)Cl)C3=CC(=CN(C3=O)c4cccnc4)C5=CNC(=O)NC5=O

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InChI

InChI 1.03InChI=1S/C25H18ClN5O4S/c1-14-22(29-13-36-14)12-35-19-6-15(5-17(26)8-19)20-7-16(21-10-28-25(34)30-23(21)32)11-31(24(20)33)18-3-2-4-27-9-18/h2-11,13H,12H2,1H3,(H2,28,30,32,34)

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InChIKey

InChI 1.03RJHJFSODWKKAIP-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-(3-{3-chloro-5-[(5-methyl-1,3-thiazol-4-yl)methoxy]phenyl}-2-oxo-2H-[1,3'-bipyridin]-5-yl)pyrimidine-2,4(1H,3H)-dione
OpenEye OEToolkits 2.0.75-[5-[3-chloranyl-5-[(5-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-6-oxidanylidene-1-pyridin-3-yl-pyridin-3-yl]-1~{H}-pyrimidine-2,4-dione

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PDB entries

Showing all 1 items

PDB-7n44:
Crystal structure of the SARS-CoV-2 (2019-NCoV) main protease in complex with 5-(3-{3-chloro-5-[(5-methyl-1,3-thiazol-4-yl)methoxy]phenyl}-2-oxo-2H-[1,3'-bipyridin]-5-yl)pyrimidine-2,4(1H,3H)-dione (compound 13)

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