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- ChemComp-YD1: 6-[4-(3,4-dichlorophenyl)piperazin-1-yl]carbonyl-1~{H}-pyrimidine... -

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Basic information

EntryDatabase: PDB chemical components / ID: YD1
NameName: 6-[4-(3,4-dichlorophenyl)piperazin-1-yl]carbonyl-1~{H}-pyrimidine-2,4-dione

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Chemical information

Composition
Formula: C15H14Cl2N4O3 / Number of atoms: 38 / Formula weight: 369.203 / Formal charge: 0
Others

7ltj

Type: non-polymer / PDB classification: HETAIN / Three letter code: YD1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7LTJ
History
Create componentFeb 22, 2021
Initial releaseMar 3, 2021
External linksUniChem / ChemSpider / ChEMBL / PubChem / 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

CACTVS 3.385Clc1ccc(cc1Cl)N2CCN(CC2)C(=O)C3=CC(=O)NC(=O)N3
OpenEye OEToolkits 2.0.7c1cc(c(cc1N2CCN(CC2)C(=O)C3=CC(=O)NC(=O)N3)Cl)Cl

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SMILES CANONICAL

CACTVS 3.385Clc1ccc(cc1Cl)N2CCN(CC2)C(=O)C3=CC(=O)NC(=O)N3
OpenEye OEToolkits 2.0.7c1cc(c(cc1N2CCN(CC2)C(=O)C3=CC(=O)NC(=O)N3)Cl)Cl

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InChI

InChI 1.03InChI=1S/C15H14Cl2N4O3/c16-10-2-1-9(7-11(10)17)20-3-5-21(6-4-20)14(23)12-8-13(22)19-15(24)18-12/h1-2,7-8H,3-6H2,(H2,18,19,22,24)

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InChIKey

InChI 1.03XREZIAMDGRLMGZ-UHFFFAOYSA-N

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PDB entries

Showing all 2 items

PDB-7ltj:
Room-temperature X-ray structure of SARS-CoV-2 main protease (3CL Mpro) in complex with a non-covalent inhibitor Mcule-5948770040

PDB-7n8c:
Joint X-ray/neutron structure of SARS-CoV-2 main protease (Mpro) in complex with Mcule5948770040

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