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- ChemComp-YSP: 5-(3-{3-chloro-5-[(2-methylphenyl)methoxy]phenyl}-2-oxo-2H-[1,3'-... -

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Basic information

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

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Chemical information

Composition
Formula: C28H21ClN4O4 / Number of atoms: 58 / Formula weight: 512.944 / Formal charge: 0
Others

7m8n

Type: non-polymer / PDB classification: HETAIN / Three letter code: YSP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7M8N
History
Create componentMar 30, 2021
Initial releaseJun 30, 2021
External linksUniChem / ChemSpider / 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 12.01Cc1ccccc1COc1cc(cc(Cl)c1)C1=CC(=CN(c2cnccc2)C1=O)C1=CNC(=O)NC1=O
CACTVS 3.385Cc1ccccc1COc2cc(Cl)cc(c2)C3=CC(=CN(C3=O)c4cccnc4)C5=CNC(=O)NC5=O
OpenEye OEToolkits 2.0.7Cc1ccccc1COc2cc(cc(c2)Cl)C3=CC(=CN(C3=O)c4cccnc4)C5=CNC(=O)NC5=O

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SMILES CANONICAL

CACTVS 3.385Cc1ccccc1COc2cc(Cl)cc(c2)C3=CC(=CN(C3=O)c4cccnc4)C5=CNC(=O)NC5=O
OpenEye OEToolkits 2.0.7Cc1ccccc1COc2cc(cc(c2)Cl)C3=CC(=CN(C3=O)c4cccnc4)C5=CNC(=O)NC5=O

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InChI

InChI 1.03InChI=1S/C28H21ClN4O4/c1-17-5-2-3-6-18(17)16-37-23-10-19(9-21(29)12-23)24-11-20(25-14-31-28(36)32-26(25)34)15-33(27(24)35)22-7-4-8-30-13-22/h2-15H,16H2,1H3,(H2,31,32,34,36)

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InChIKey

InChI 1.03CXKRCAINPQDWER-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-(3-{3-chloro-5-[(2-methylphenyl)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-[(2-methylphenyl)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-7m8n:
CRYSTAL STRUCTURE OF THE SARS-COV-2(2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 16

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