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- ChemComp-XF4: (5S)-5-{3-[3-(benzyloxy)-5-chlorophenyl]-2-oxo[2H-[1,3'-bipyridin... -

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Basic information

EntryDatabase: PDB chemical components / ID: XF4
NameName: (5S)-5-{3-[3-(benzyloxy)-5-chlorophenyl]-2-oxo[2H-[1,3'-bipyridine]]-5-yl}pyrimidine-2,4(3H,5H)-dione

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Chemical information

Composition
Formula: C27H19ClN4O4 / Number of atoms: 55 / Formula weight: 498.917 / Formal charge: 0
Others

7l12

Type: non-polymer / PDB classification: HETAIN / Three letter code: XF4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7L12
History
Create componentDec 15, 2020
Modify descriptorDec 16, 2020
Initial releaseMar 3, 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 12.01C2(N(c1cnccc1)C=C(C=C2c3cc(cc(c3)OCc4ccccc4)Cl)C=5C(=O)NC(NC=5)=O)=O
CACTVS 3.385Clc1cc(OCc2ccccc2)cc(c1)C3=CC(=CN(C3=O)c4cccnc4)C5=CNC(=O)NC5=O
OpenEye OEToolkits 2.0.7c1ccc(cc1)COc2cc(cc(c2)Cl)C3=CC(=CN(C3=O)c4cccnc4)C5=CNC(=O)NC5=O

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SMILES CANONICAL

CACTVS 3.385Clc1cc(OCc2ccccc2)cc(c1)C3=CC(=CN(C3=O)c4cccnc4)C5=CNC(=O)NC5=O
OpenEye OEToolkits 2.0.7c1ccc(cc1)COc2cc(cc(c2)Cl)C3=CC(=CN(C3=O)c4cccnc4)C5=CNC(=O)NC5=O

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InChI

InChI 1.03InChI=1S/C27H19ClN4O4/c28-20-9-18(10-22(12-20)36-16-17-5-2-1-3-6-17)23-11-19(24-14-30-27(35)31-25(24)33)15-32(26(23)34)21-7-4-8-29-13-21/h1-15H,16H2,(H2,30,31,33,35)

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InChIKey

InChI 1.03IVPUTCRGJCQUQU-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-{3-[3-(benzyloxy)-5-chlorophenyl]-2-oxo[2H-[1,3'-bipyridine]]-5-yl}pyrimidine-2,4(1H,3H)-dione
OpenEye OEToolkits 2.0.75-[5-(3-chloranyl-5-phenylmethoxy-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-7l12:
CRYSTAL STRUCTURE OF THE SARS-COV-2(2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 14

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