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- ChemComp-3FR: 3'-chloro-5'-(3-methyl-6-{[(1S)-1-phenylethyl]amino}-1H-pyrazolo[... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3FR
NameName: 3'-chloro-5'-(3-methyl-6-{[(1S)-1-phenylethyl]amino}-1H-pyrazolo[4,3-c]pyridin-1-yl)biphenyl-2-carboxamide
Synonyms: 3'-chloro-5'-[3-methyl-6-(1-phenyl-ethylamino)-pyrazolo[4,3-c]pyridin-1-yl]-biphenyl-2-carboxylic acid amide

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Chemical information

Composition
Formula: C28H24ClN5O / Number of atoms: 59 / Formula weight: 481.976 / Formal charge: 0
Others

3dbd

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3FR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3DBD
History
Create componentJun 16, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / 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)c1ccccc1c2cc(cc(Cl)c2)n5nc(c3c5cc(nc3)NC(c4ccccc4)C)C
CACTVS 3.341C[CH](Nc1cc2n(nc(C)c2cn1)c3cc(Cl)cc(c3)c4ccccc4C(N)=O)c5ccccc5
OpenEye OEToolkits 1.5.0Cc1c2cnc(cc2n(n1)c3cc(cc(c3)Cl)c4ccccc4C(=O)N)NC(C)c5ccccc5

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SMILES CANONICAL

CACTVS 3.341C[C@H](Nc1cc2n(nc(C)c2cn1)c3cc(Cl)cc(c3)c4ccccc4C(N)=O)c5ccccc5
OpenEye OEToolkits 1.5.0Cc1c2cnc(cc2n(n1)c3cc(cc(c3)Cl)c4ccccc4C(=O)N)N[C@@H](C)c5ccccc5

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InChI

InChI 1.03InChI=1S/C28H24ClN5O/c1-17(19-8-4-3-5-9-19)32-27-15-26-25(16-31-27)18(2)33-34(26)22-13-20(12-21(29)14-22)23-10-6-7-11-24(23)28(30)35/h3-17H,1-2H3,(H2,30,35)(H,31,32)/t17-/m0/s1

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InChIKey

InChI 1.03IFCBXJXWEYHVPY-KRWDZBQOSA-N

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SYSTEMATIC NAME

ACDLabs 10.043'-chloro-5'-(3-methyl-6-{[(1S)-1-phenylethyl]amino}-1H-pyrazolo[4,3-c]pyridin-1-yl)biphenyl-2-carboxamide
OpenEye OEToolkits 1.5.02-[3-chloro-5-[3-methyl-6-[[(1S)-1-phenylethyl]amino]pyrazolo[5,4-d]pyridin-1-yl]phenyl]benzamide

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PDB entries

Showing all 1 items

PDB-3dbd:
Crystal structure of an activated (Thr->Asp) Polo-like kinase 1 (Plk1) catalytic domain in complex with Compound 094

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