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- ChemComp-3Z5: 4-[2-amino-4-methyl-3-(2-methylquinolin-6-yl)benzoyl]-1-methyl-2,... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3Z5
NameName: 4-[2-amino-4-methyl-3-(2-methylquinolin-6-yl)benzoyl]-1-methyl-2,5-diphenyl-1,2-dihydro-3H-pyrazol-3-one

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Chemical information

Composition
Formula: C34H28N4O2 / Number of atoms: 68 / Formula weight: 524.612 / Formal charge: 0
Others

4x7n

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3Z5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4X7N
History
Create componentDec 11, 2014
Initial releaseJan 28, 2015
External linksUniChem / ChemSpider / BindingDB / Nikkaji / PubChem / 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 12.01O=C2C(=C(N(N2c1ccccc1)C)c3ccccc3)C(=O)c6ccc(c(c5cc4ccc(nc4cc5)C)c6N)C
CACTVS 3.385CN1N(c2ccccc2)C(=O)C(=C1c3ccccc3)C(=O)c4ccc(C)c(c5ccc6nc(C)ccc6c5)c4N
OpenEye OEToolkits 1.9.2Cc1ccc(c(c1c2ccc3c(c2)ccc(n3)C)N)C(=O)C4=C(N(N(C4=O)c5ccccc5)C)c6ccccc6

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SMILES CANONICAL

CACTVS 3.385CN1N(c2ccccc2)C(=O)C(=C1c3ccccc3)C(=O)c4ccc(C)c(c5ccc6nc(C)ccc6c5)c4N
OpenEye OEToolkits 1.9.2Cc1ccc(c(c1c2ccc3c(c2)ccc(n3)C)N)C(=O)C4=C(N(N(C4=O)c5ccccc5)C)c6ccccc6

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InChI

InChI 1.03InChI=1S/C34H28N4O2/c1-21-14-18-27(31(35)29(21)25-17-19-28-24(20-25)16-15-22(2)36-28)33(39)30-32(23-10-6-4-7-11-23)37(3)38(34(30)40)26-12-8-5-9-13-26/h4-20H,35H2,1-3H3

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InChIKey

InChI 1.03YPPSMYLMSKHYAY-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-[2-amino-4-methyl-3-(2-methylquinolin-6-yl)benzoyl]-1-methyl-2,5-diphenyl-1,2-dihydro-3H-pyrazol-3-one
OpenEye OEToolkits 1.9.24-[2-azanyl-4-methyl-3-(2-methylquinolin-6-yl)phenyl]carbonyl-1-methyl-2,5-diphenyl-pyrazol-3-one

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PDB entries

Showing all 1 items

PDB-4x7n:
Co-crystal Structure of PERK bound to 4-[2-amino-4-methyl-3-(2-methylquinolin-6-yl)benzoyl]-1-methyl-2,5-diphenyl-1,2-dihydro-3H-pyrazol-3-one inhibitor

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