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- ChemComp-46C: 4-[(6-chloro-1-oxo-4-phenyl-3-propanoylisoquinolin-2(1H)-yl)methy... -

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Basic information

EntryDatabase: PDB chemical components / ID: 46C
NameName: 4-[(6-chloro-1-oxo-4-phenyl-3-propanoylisoquinolin-2(1H)-yl)methyl]benzoic acid

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Chemical information

Composition
Formula: C26H20ClNO4 / Number of atoms: 52 / Formula weight: 445.894 / Formal charge: 0
Others

2zdt

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 46C / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2ZDT
History
Create componentNov 28, 2007
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / 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 10.04O=C(O)c1ccc(cc1)CN3C(=C(c2c(ccc(Cl)c2)C3=O)c4ccccc4)C(=O)CC
CACTVS 3.341CCC(=O)C1=C(c2ccccc2)c3cc(Cl)ccc3C(=O)N1Cc4ccc(cc4)C(O)=O
OpenEye OEToolkits 1.5.0CCC(=O)C1=C(c2cc(ccc2C(=O)N1Cc3ccc(cc3)C(=O)O)Cl)c4ccccc4

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SMILES CANONICAL

CACTVS 3.341CCC(=O)C1=C(c2ccccc2)c3cc(Cl)ccc3C(=O)N1Cc4ccc(cc4)C(O)=O
OpenEye OEToolkits 1.5.0CCC(=O)C1=C(c2cc(ccc2C(=O)N1Cc3ccc(cc3)C(=O)O)Cl)c4ccccc4

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InChI

InChI 1.03InChI=1S/C26H20ClNO4/c1-2-22(29)24-23(17-6-4-3-5-7-17)21-14-19(27)12-13-20(21)25(30)28(24)15-16-8-10-18(11-9-16)26(31)32/h3-14H,2,15H2,1H3,(H,31,32)

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InChIKey

InChI 1.03ITAZALHTZBIKDO-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-[(6-chloro-1-oxo-4-phenyl-3-propanoylisoquinolin-2(1H)-yl)methyl]benzoic acid
OpenEye OEToolkits 1.5.04-[(6-chloro-1-oxo-4-phenyl-3-propanoyl-isoquinolin-2-yl)methyl]benzoic acid

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PDB entries

Showing all 1 items

PDB-2zdt:
Crystal Structure of human JNK3 complexed with an isoquinolone inhibitor

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