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- ChemComp-P3O: 3-({3-[(4-chlorophenyl)methyl]-1-methyl-2,4-dioxo-1,3,4,5,7,8-hex... -

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Basic information

EntryDatabase: PDB chemical components / ID: P3O
NameName: 3-({3-[(4-chlorophenyl)methyl]-1-methyl-2,4-dioxo-1,3,4,5,7,8-hexahydropyrido[4,3-d]pyrimidin-6(2H)-yl}methyl)benzonitrile

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Chemical information

Composition
Formula: C23H21ClN4O2 / Number of atoms: 51 / Formula weight: 420.891 / Formal charge: 0
Others

7uvn

Type: non-polymer / PDB classification: HETAIN / Three letter code: P3O / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7UVN
History
Create componentMay 24, 2022
Initial releaseJan 11, 2023
External linksUniChem / ChemSpider / ChEMBL / PubChem / SureChEMBL / 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 12.01Clc1ccc(cc1)CN1C(=O)C=2CN(CCC=2N(C)C1=O)Cc1cccc(C#N)c1
CACTVS 3.385CN1C(=O)N(Cc2ccc(Cl)cc2)C(=O)C3=C1CCN(Cc4cccc(c4)C#N)C3
OpenEye OEToolkits 2.0.7CN1C2=C(CN(CC2)Cc3cccc(c3)C#N)C(=O)N(C1=O)Cc4ccc(cc4)Cl

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SMILES CANONICAL

CACTVS 3.385CN1C(=O)N(Cc2ccc(Cl)cc2)C(=O)C3=C1CCN(Cc4cccc(c4)C#N)C3
OpenEye OEToolkits 2.0.7CN1C2=C(CN(CC2)Cc3cccc(c3)C#N)C(=O)N(C1=O)Cc4ccc(cc4)Cl

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InChI

InChI 1.03InChI=1S/C23H21ClN4O2/c1-26-21-9-10-27(13-18-4-2-3-17(11-18)12-25)15-20(21)22(29)28(23(26)30)14-16-5-7-19(24)8-6-16/h2-8,11H,9-10,13-15H2,1H3

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InChIKey

InChI 1.03OUHFVWVTONSREN-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-({3-[(4-chlorophenyl)methyl]-1-methyl-2,4-dioxo-1,3,4,5,7,8-hexahydropyrido[4,3-d]pyrimidin-6(2H)-yl}methyl)benzonitrile
OpenEye OEToolkits 2.0.73-[[3-[(4-chlorophenyl)methyl]-1-methyl-2,4-bis(oxidanylidene)-7,8-dihydro-5~{H}-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzenecarbonitrile

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PDB entries

Showing all 1 items

PDB-7uvn:
Crystal structure of human ClpP protease in complex with TR-57

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