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- ChemComp-2FR: 3-[3-(3-methyl-6-{[(1S)-1-phenylethyl]amino}-1H-pyrazolo[4,3-c]py... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2FR
NameName: 3-[3-(3-methyl-6-{[(1S)-1-phenylethyl]amino}-1H-pyrazolo[4,3-c]pyridin-1-yl)phenyl]propanamide
Synonyms: 3-{3-[3-methyl-6-(1-phenyl-ethylamino)-pyrazolo[4,3-c]pyridin-1-yl]-phenyl}-propionamide

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Chemical information

Composition
Formula: C24H25N5O / Number of atoms: 55 / Formula weight: 399.488 / Formal charge: 0
Others

3dbc

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2FR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3DBC
History
Create componentJun 16, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / Brenda / DrugBank / 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 10.04O=C(N)CCc1cc(ccc1)n4nc(c2c4cc(nc2)NC(c3ccccc3)C)C
CACTVS 3.341C[CH](Nc1cc2n(nc(C)c2cn1)c3cccc(CCC(N)=O)c3)c4ccccc4
OpenEye OEToolkits 1.5.0Cc1c2cnc(cc2n(n1)c3cccc(c3)CCC(=O)N)NC(C)c4ccccc4

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SMILES CANONICAL

CACTVS 3.341C[C@H](Nc1cc2n(nc(C)c2cn1)c3cccc(CCC(N)=O)c3)c4ccccc4
OpenEye OEToolkits 1.5.0Cc1c2cnc(cc2n(n1)c3cccc(c3)CCC(=O)N)N[C@@H](C)c4ccccc4

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InChI

InChI 1.03InChI=1S/C24H25N5O/c1-16(19-8-4-3-5-9-19)27-24-14-22-21(15-26-24)17(2)28-29(22)20-10-6-7-18(13-20)11-12-23(25)30/h3-10,13-16H,11-12H2,1-2H3,(H2,25,30)(H,26,27)/t16-/m0/s1

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InChIKey

InChI 1.03ZFGCLYUGFRNYFE-INIZCTEOSA-N

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SYSTEMATIC NAME

ACDLabs 10.043-[3-(3-methyl-6-{[(1S)-1-phenylethyl]amino}-1H-pyrazolo[4,3-c]pyridin-1-yl)phenyl]propanamide
OpenEye OEToolkits 1.5.03-[3-[3-methyl-6-[[(1S)-1-phenylethyl]amino]pyrazolo[5,4-d]pyridin-1-yl]phenyl]propanamide

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PDB entries

Showing all 1 items

PDB-3dbc:
Crystal structure of an activated (Thr->Asp) Polo-like kinase 1 (Plk1) catalytic domain in complex with Compound 257

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