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- ChemComp-P4I: 3-({3-[(4-bromophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-... -

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Basic information

EntryDatabase: PDB chemical components / ID: P4I
NameName: 3-({3-[(4-bromophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6(4H)-yl}methyl)benzonitrile

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Chemical information

Composition
Formula: C22H19BrN4O / Number of atoms: 47 / Formula weight: 435.316 / Formal charge: 0
Others

7uw0

Type: non-polymer / PDB classification: HETAIN / Three letter code: P4I / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7UW0
History
Create componentMay 24, 2022
Initial releaseJan 11, 2023
External linksUniChem / ChemSpider / 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 12.01Brc1ccc(cc1)CN1C=NC=2CCN(Cc3cccc(C#N)c3)CC=2C1=O
CACTVS 3.385Brc1ccc(CN2C=NC3=C(CN(CC3)Cc4cccc(c4)C#N)C2=O)cc1
OpenEye OEToolkits 2.0.7c1cc(cc(c1)C#N)CN2CCC3=C(C2)C(=O)N(C=N3)Cc4ccc(cc4)Br

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SMILES CANONICAL

CACTVS 3.385Brc1ccc(CN2C=NC3=C(CN(CC3)Cc4cccc(c4)C#N)C2=O)cc1
OpenEye OEToolkits 2.0.7c1cc(cc(c1)C#N)CN2CCC3=C(C2)C(=O)N(C=N3)Cc4ccc(cc4)Br

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InChI

InChI 1.03InChI=1S/C22H19BrN4O/c23-19-6-4-16(5-7-19)13-27-15-25-21-8-9-26(14-20(21)22(27)28)12-18-3-1-2-17(10-18)11-24/h1-7,10,15H,8-9,12-14H2

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InChIKey

InChI 1.03OMSVNMQQTCODGS-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-({3-[(4-bromophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6(4H)-yl}methyl)benzonitrile
OpenEye OEToolkits 2.0.73-[[3-[(4-bromophenyl)methyl]-4-oxidanylidene-7,8-dihydro-5~{H}-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzenecarbonitrile

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PDB entries

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PDB-7uw0:
Crystal structure of human ClpP protease in complex with TR-133

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