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- ChemComp-5FR: 4-({1-[3-(3-amino-3-oxopropyl)-5-chlorophenyl]-3-methyl-1H-pyrazo... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5FR
NameName: 4-({1-[3-(3-amino-3-oxopropyl)-5-chlorophenyl]-3-methyl-1H-pyrazolo[4,3-c]pyridin-6-yl}amino)-3-methoxy-N-(1-methylpipe
Synonyms: 4-{1-[3-(2-carbamoyl-ethyl)-5-chloro-phenyl]-3-methyl-1H-pyrazolo[4,3-c]pyridin-6-ylamino}-3-methoxy-N-(1-methyl-piperi

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Chemical information

Composition
Formula: C30H34ClN7O3 / Number of atoms: 75 / Formula weight: 576.089 / Formal charge: 0
Others

3dbf

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5FR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3DBF
History
Create componentJun 16, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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)CCc1cc(cc(Cl)c1)n5nc(c2c5cc(nc2)Nc4ccc(C(=O)NC3CCN(C)CC3)cc4OC)C
CACTVS 3.341COc1cc(ccc1Nc2cc3n(nc(C)c3cn2)c4cc(Cl)cc(CCC(N)=O)c4)C(=O)NC5CCN(C)CC5
OpenEye OEToolkits 1.5.0Cc1c2cnc(cc2n(n1)c3cc(cc(c3)Cl)CCC(=O)N)Nc4ccc(cc4OC)C(=O)NC5CCN(CC5)C

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SMILES CANONICAL

CACTVS 3.341COc1cc(ccc1Nc2cc3n(nc(C)c3cn2)c4cc(Cl)cc(CCC(N)=O)c4)C(=O)NC5CCN(C)CC5
OpenEye OEToolkits 1.5.0Cc1c2cnc(cc2n(n1)c3cc(cc(c3)Cl)CCC(=O)N)Nc4ccc(cc4OC)C(=O)NC5CCN(CC5)C

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InChI

InChI 1.03InChI=1S/C30H34ClN7O3/c1-18-24-17-33-29(16-26(24)38(36-18)23-13-19(4-7-28(32)39)12-21(31)15-23)35-25-6-5-20(14-27(25)41-3)30(40)34-22-8-10-37(2)11-9-22/h5-6,12-17,22H,4,7-11H2,1-3H3,(H2,32,39)(H,33,35)(H,34,40)

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InChIKey

InChI 1.03NRECIWMNKXRLNI-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-({1-[3-(3-amino-3-oxopropyl)-5-chlorophenyl]-3-methyl-1H-pyrazolo[4,3-c]pyridin-6-yl}amino)-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
OpenEye OEToolkits 1.5.04-[[1-[3-(3-amino-3-oxo-propyl)-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-3dbf:
Crystal structure of an activated (Thr->Asp) Polo-like kinase 1 (Plk1) catalytic domain in complex with Compound 562

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