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- ChemComp-4FR: 3'-chloro-5'-[6-({2-methoxy-4-[(1-methylpiperidin-4-yl)carbamoyl]... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4FR
NameName: 3'-chloro-5'-[6-({2-methoxy-4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl}amino)-3-methyl-1H-pyrazolo[4,3-c]pyridin-1-yl]biphenyl-2-carboxamide
Synonyms: 3'-Chloro-5'-{6-[2-methoxy-4-(1-methyl-piperidin-4-ylcarbamoyl)-phenylamino]-3-methyl-pyrazolo[4,3-c]pyridin-1-yl}-biphenyl-2-carboxylic acid amide

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Chemical information

Composition
Formula: C34H34ClN7O3 / Number of atoms: 79 / Formula weight: 624.132 / Formal charge: 0
Others

3dbe

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4FR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3DBE
History
Create componentJun 18, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / 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)n6nc(c3c6cc(nc3)Nc5ccc(C(=O)NC4CCN(C)CC4)cc5OC)C
CACTVS 3.341COc1cc(ccc1Nc2cc3n(nc(C)c3cn2)c4cc(Cl)cc(c4)c5ccccc5C(N)=O)C(=O)NC6CCN(C)CC6
OpenEye OEToolkits 1.5.0Cc1c2cnc(cc2n(n1)c3cc(cc(c3)Cl)c4ccccc4C(=O)N)Nc5ccc(cc5OC)C(=O)NC6CCN(CC6)C

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SMILES CANONICAL

CACTVS 3.341COc1cc(ccc1Nc2cc3n(nc(C)c3cn2)c4cc(Cl)cc(c4)c5ccccc5C(N)=O)C(=O)NC6CCN(C)CC6
OpenEye OEToolkits 1.5.0Cc1c2cnc(cc2n(n1)c3cc(cc(c3)Cl)c4ccccc4C(=O)N)Nc5ccc(cc5OC)C(=O)NC6CCN(CC6)C

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InChI

InChI 1.03InChI=1S/C34H34ClN7O3/c1-20-28-19-37-32(39-29-9-8-21(16-31(29)45-3)34(44)38-24-10-12-41(2)13-11-24)18-30(28)42(40-20)25-15-22(14-23(35)17-25)26-6-4-5-7-27(26)33(36)43/h4-9,14-19,24H,10-13H2,1-3H3,(H2,36,43)(H,37,39)(H,38,44)

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InChIKey

InChI 1.03CQZVQAYBJDSPFL-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.043'-chloro-5'-[6-({2-methoxy-4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl}amino)-3-methyl-1H-pyrazolo[4,3-c]pyridin-1-yl]biphenyl-2-carboxamide
OpenEye OEToolkits 1.5.04-[[1-[3-(2-aminocarbonylphenyl)-5-chloro-phenyl]-3-methyl-pyrazolo[5,4-d]pyridin-6-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide

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PDB entries

Showing all 1 items

PDB-3dbe:
Crystal structure of an activated (Thr->Asp) Polo-like kinase 1 (Plk1) catalytic domain in complex with Compound 557

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