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- ChemComp-4V1: 2-(4-hydroxy-3,5-dimethylphenyl)-7-methyl-5,6,7,8-tetrahydropyrid... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4V1
NameName: 2-(4-hydroxy-3,5-dimethylphenyl)-7-methyl-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one

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Chemical information

Composition
Formula: C18H19N3O2S / Number of atoms: 43 / Formula weight: 341.427 / Formal charge: 0
Others

4zw1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4V1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4ZW1
History
Create componentJun 4, 2015
Initial releaseJun 22, 2016
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / 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

ACDLabs 12.01N=1c3c(C(NC=1c2cc(C)c(O)c(C)c2)=O)c4c(s3)CN(CC4)C
CACTVS 3.385CN1CCc2c(C1)sc3N=C(NC(=O)c23)c4cc(C)c(O)c(C)c4
OpenEye OEToolkits 1.9.2Cc1cc(cc(c1O)C)C2=Nc3c(c4c(s3)CN(CC4)C)C(=O)N2

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SMILES CANONICAL

CACTVS 3.385CN1CCc2c(C1)sc3N=C(NC(=O)c23)c4cc(C)c(O)c(C)c4
OpenEye OEToolkits 1.9.2Cc1cc(cc(c1O)C)C2=Nc3c(c4c(s3)CN(CC4)C)C(=O)N2

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InChI

InChI 1.03InChI=1S/C18H19N3O2S/c1-9-6-11(7-10(2)15(9)22)16-19-17(23)14-12-4-5-21(3)8-13(12)24-18(14)20-16/h6-7,22H,4-5,8H2,1-3H3,(H,19,20,23)

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InChIKey

InChI 1.03PXJZRFLBUBYEPV-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-(4-hydroxy-3,5-dimethylphenyl)-7-methyl-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one
OpenEye OEToolkits 1.9.22-(3,5-dimethyl-4-oxidanyl-phenyl)-7-methyl-3,5,6,8-tetrahydropyrido[2,3]thieno[2,4-b]pyrimidin-4-one

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PDB entries

Showing all 1 items

PDB-4zw1:
Crystal structure of hBRD4 in complex with BL-BI06 reveals a novel synthesized inhibitor that induces Beclin1-independent/ATG5-dependent autophagic cell death in breast cancer

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