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- ChemComp-7WE: 4-chloro-5-{4-[(dimethylamino)methyl]anilino}-2-methylpyridazin-3... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7WE
NameName: 4-chloro-5-{4-[(dimethylamino)methyl]anilino}-2-methylpyridazin-3(2H)-one

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Chemical information

Composition
Formula: C14H17ClN4O / Number of atoms: 37 / Formula weight: 292.764 / Formal charge: 0
Others

7rwn

Type: non-polymer / PDB classification: HETAIN / Three letter code: 7WE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7RWN
History
Create componentAug 23, 2021
Initial releaseAug 24, 2022
External linksUniChem / ChemSpider / ChEMBL / 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 12.01CN1N=CC(Nc2ccc(CN(C)C)cc2)=C(Cl)C1=O
CACTVS 3.385CN(C)Cc1ccc(NC2=C(Cl)C(=O)N(C)N=C2)cc1
OpenEye OEToolkits 2.0.7CN1C(=O)C(=C(C=N1)Nc2ccc(cc2)CN(C)C)Cl

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SMILES CANONICAL

CACTVS 3.385CN(C)Cc1ccc(NC2=C(Cl)C(=O)N(C)N=C2)cc1
OpenEye OEToolkits 2.0.7CN1C(=O)C(=C(C=N1)Nc2ccc(cc2)CN(C)C)Cl

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InChI

InChI 1.03InChI=1S/C14H17ClN4O/c1-18(2)9-10-4-6-11(7-5-10)17-12-8-16-19(3)14(20)13(12)15/h4-8,17H,9H2,1-3H3

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InChIKey

InChI 1.03NERLHNQOXJXDPS-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-chloro-5-{4-[(dimethylamino)methyl]anilino}-2-methylpyridazin-3(2H)-one
OpenEye OEToolkits 2.0.74-chloranyl-5-[[4-[(dimethylamino)methyl]phenyl]amino]-2-methyl-pyridazin-3-one

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PDB entries

Showing all 1 items

PDB-7rwn:
Crystal Structure of BPTF bromodomain in complex with 4-chloro-5-{4-[(dimethylamino)methyl]anilino}-2-methylpyridazin-3(2H)-one

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