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- ChemComp-3Z2: N-{5-[(6,7-dimethoxyquinolin-4-yl)oxy]pyridin-2-yl}-1-methyl-3-ox... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3Z2
NameName: N-{5-[(6,7-dimethoxyquinolin-4-yl)oxy]pyridin-2-yl}-1-methyl-3-oxo-2-phenyl-5-(pyridin-4-yl)-2,3-dihydro-1H-pyrazole-4-carboxamide

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Chemical information

Composition
Formula: C32H26N6O5 / Number of atoms: 69 / Formula weight: 574.586 / Formal charge: 0
Others

4x7h

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3Z2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4X7H
History
Create componentDec 11, 2014
Initial releaseFeb 4, 2015
External linksUniChem / ChemSpider / 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)c3ccncc3)C(=O)Nc6ncc(Oc4c5cc(OC)c(OC)cc5ncc4)cc6
CACTVS 3.385COc1cc2nccc(Oc3ccc(NC(=O)C4=C(N(C)N(C4=O)c5ccccc5)c6ccncc6)nc3)c2cc1OC
OpenEye OEToolkits 1.9.2CN1C(=C(C(=O)N1c2ccccc2)C(=O)Nc3ccc(cn3)Oc4ccnc5c4cc(c(c5)OC)OC)c6ccncc6

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SMILES CANONICAL

CACTVS 3.385COc1cc2nccc(Oc3ccc(NC(=O)C4=C(N(C)N(C4=O)c5ccccc5)c6ccncc6)nc3)c2cc1OC
OpenEye OEToolkits 1.9.2CN1C(=C(C(=O)N1c2ccccc2)C(=O)Nc3ccc(cn3)Oc4ccnc5c4cc(c(c5)OC)OC)c6ccncc6

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InChI

InChI 1.03InChI=1S/C32H26N6O5/c1-37-30(20-11-14-33-15-12-20)29(32(40)38(37)21-7-5-4-6-8-21)31(39)36-28-10-9-22(19-35-28)43-25-13-16-34-24-18-27(42-3)26(41-2)17-23(24)25/h4-19H,1-3H3,(H,35,36,39)

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InChIKey

InChI 1.03JZUVVTPSJAHDMJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{5-[(6,7-dimethoxyquinolin-4-yl)oxy]pyridin-2-yl}-1-methyl-3-oxo-2-phenyl-5-(pyridin-4-yl)-2,3-dihydro-1H-pyrazole-4-carboxamide
OpenEye OEToolkits 1.9.2N-[5-(6,7-dimethoxyquinolin-4-yl)oxypyridin-2-yl]-1-methyl-3-oxidanylidene-2-phenyl-5-pyridin-4-yl-pyrazole-4-carboxamide

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PDB entries

Showing all 1 items

PDB-4x7h:
Co-crystal Structure of PERK bound to N-{5-[(6,7-dimethoxyquinolin-4-yl)oxy]pyridin-2-yl}-1-methyl-3-oxo-2-phenyl-5-(pyridin-4-yl)-2,3-dihydro-1H-pyrazole-4-carboxamide inhibitor

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