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- ChemComp-I0D: 4-chloranyl-2-methyl-5-[(2-methyl-3,4-dihydro-1~{H}-isoquinolin-5... -

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Basic information

EntryDatabase: PDB chemical components / ID: I0D
NameName: 4-chloranyl-2-methyl-5-[(2-methyl-3,4-dihydro-1~{H}-isoquinolin-5-yl)amino]pyridazin-3-one

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Chemical information

Composition
Formula: C15H17ClN4O / Number of atoms: 38 / Formula weight: 304.775 / Formal charge: 0
Others

5mky

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: I0D / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5MKY
History
Create componentDec 6, 2016
Initial releaseDec 20, 2017
External linksUniChem / ChemSpider / BindingDB / 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

CACTVS 3.385CN1CCc2c(C1)cccc2NC3=C(Cl)C(=O)N(C)N=C3
OpenEye OEToolkits 2.0.6CN1CCc2c(cccc2NC3=C(C(=O)N(N=C3)C)Cl)C1

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SMILES CANONICAL

CACTVS 3.385CN1CCc2c(C1)cccc2NC3=C(Cl)C(=O)N(C)N=C3
OpenEye OEToolkits 2.0.6CN1CCc2c(cccc2NC3=C(C(=O)N(N=C3)C)Cl)C1

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InChI

InChI 1.03InChI=1S/C15H17ClN4O/c1-19-7-6-11-10(9-19)4-3-5-12(11)18-13-8-17-20(2)15(21)14(13)16/h3-5,8,18H,6-7,9H2,1-2H3

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InChIKey

InChI 1.03YJJYUKCKKSVTAG-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.64-chloranyl-2-methyl-5-[(2-methyl-3,4-dihydro-1~{H}-isoquinolin-5-yl)amino]pyridazin-3-one

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PDB entries

Showing all 1 items

PDB-5mky:
BROMODOMAIN OF HUMAN BRD9 WITH 4-chloro-2-methyl-5-((2-methyl-1,2,3,4-tetrahydroisoquinolin-5-yl)amino)pyridazin-3(2H)-one

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