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- ChemComp-XF7: (5S)-5-(3-{3-chloro-5-[(2-chlorophenyl)methoxy]phenyl}-2-oxo[2H-[... -

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Basic information

EntryDatabase: PDB chemical components / ID: XF7
NameName: (5S)-5-(3-{3-chloro-5-[(2-chlorophenyl)methoxy]phenyl}-2-oxo[2H-[1,3'-bipyridine]]-5-yl)pyrimidine-2,4(3H,5H)-dione

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Chemical information

Composition
Formula: C27H18Cl2N4O4 / Number of atoms: 55 / Formula weight: 533.362 / Formal charge: 0
Others

7l13

Type: non-polymer / PDB classification: HETAIN / Three letter code: XF7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7L13
History
Create componentDec 15, 2020
Modify descriptorDec 16, 2020
Initial releaseMar 3, 2021
External linksUniChem / ChemSpider / 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 12.01C2(N(c1cnccc1)C=C(C=C2c3cc(cc(c3)OCc4ccccc4Cl)Cl)C=5C(=O)NC(=O)NC=5)=O
CACTVS 3.385Clc1cc(OCc2ccccc2Cl)cc(c1)C3=CC(=CN(C3=O)c4cccnc4)C5=CNC(=O)NC5=O
OpenEye OEToolkits 2.0.7c1ccc(c(c1)COc2cc(cc(c2)Cl)C3=CC(=CN(C3=O)c4cccnc4)C5=CNC(=O)NC5=O)Cl

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SMILES CANONICAL

CACTVS 3.385Clc1cc(OCc2ccccc2Cl)cc(c1)C3=CC(=CN(C3=O)c4cccnc4)C5=CNC(=O)NC5=O
OpenEye OEToolkits 2.0.7c1ccc(c(c1)COc2cc(cc(c2)Cl)C3=CC(=CN(C3=O)c4cccnc4)C5=CNC(=O)NC5=O)Cl

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InChI

InChI 1.03InChI=1S/C27H18Cl2N4O4/c28-19-8-17(9-21(11-19)37-15-16-4-1-2-6-24(16)29)22-10-18(23-13-31-27(36)32-25(23)34)14-33(26(22)35)20-5-3-7-30-12-20/h1-14H,15H2,(H2,31,32,34,36)

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InChIKey

InChI 1.03NFXZAFCZOMISJH-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-(3-{3-chloro-5-[(2-chlorophenyl)methoxy]phenyl}-2-oxo[2H-[1,3'-bipyridine]]-5-yl)pyrimidine-2,4(1H,3H)-dione
OpenEye OEToolkits 2.0.75-[5-[3-chloranyl-5-[(2-chlorophenyl)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-7l13:
CRYSTAL STRUCTURE OF THE SARS-COV-2(2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 21

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