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- ChemComp-P4O: 2-(2-QUINOLIN-3-YLPYRIDIN-4-YL)-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2... -

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Open data


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Basic information

EntryDatabase: PDB chemical components / ID: P4O
NameName: 2-(2-quinolin-3-ylpyridin-4-yl)-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-C]pyridin-4-one

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Chemical information

Composition
Formula: C21H16N4O / Number of atoms: 42 / Formula weight: 340.378 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: P4O / Ideal coordinates details: OpenEye/OEToolkits V1.4.2
History
Create componentDec 9, 2006
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / DrugBank / GtoPharmacology / Nikkaji / 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=C2c1cc(nc1CCN2)c5ccnc(c3cc4ccccc4nc3)c5
CACTVS 3.341O=C1NCCc2[nH]c(cc12)c3ccnc(c3)c4cnc5ccccc5c4
OpenEye OEToolkits 1.5.0c1ccc2c(c1)cc(cn2)c3cc(ccn3)c4cc5c([nH]4)CCNC5=O

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SMILES CANONICAL

CACTVS 3.341O=C1NCCc2[nH]c(cc12)c3ccnc(c3)c4cnc5ccccc5c4
OpenEye OEToolkits 1.5.0c1ccc2c(c1)cc(cn2)c3cc(ccn3)c4cc5c([nH]4)CCNC5=O

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InChI

InChI 1.03InChI=1S/C21H16N4O/c26-21-16-11-20(25-18(16)6-8-23-21)14-5-7-22-19(10-14)15-9-13-3-1-2-4-17(13)24-12-15/h1-5,7,9-12,25H,6,8H2,(H,23,26)

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InChIKey

InChI 1.03OWFLADWRSCINST-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-(2-quinolin-3-ylpyridin-4-yl)-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one
OpenEye OEToolkits 1.5.02-(2-quinolin-3-ylpyridin-4-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

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PDB entries

Showing all 6 items

PDB-2jbo:
Protein kinase MK2 in complex with an inhibitor (crystal form-1, soaking)

PDB-2jbp:
Protein kinase MK2 in complex with an inhibitor (crystal form-2, co- crystallization)

PDB-3fhr:
High resolution crystal structure of mitogen-activated protein kinase-activated protein kinase 3 (MK3)-inhibitor complex

PDB-3gok:
Binding site mapping of protein ligands

PDB-3r2y:
MK2 kinase bound to Compound 1

PDB-7nrb:
Re-refinement of MK3-inhibitor complex

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