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- ChemComp-3TA: 9-chloro-2-({5-[3-(dimethylamino)propyl]-2-methylpyridin-3-yl}ami... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3TA
NameName: 9-chloro-2-({5-[3-(dimethylamino)propyl]-2-methylpyridin-3-yl}amino)-5,7-dihydro-6H-pyrimido[5,4-d][1]benzazepine-6-thi
Synonyms: MLN0905

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Chemical information

Composition
Formula: C23H25ClN6S / Number of atoms: 56 / Formula weight: 453.003 / Formal charge: 0
Others

3thb

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3TA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3THB
History
Create componentAug 31, 2011
Modify formulaAug 31, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 12.01Clc4cc2c(c1nc(ncc1CC(=S)N2)Nc3cc(cnc3C)CCCN(C)C)cc4
CACTVS 3.370CN(C)CCCc1cnc(C)c(Nc2ncc3CC(=S)Nc4cc(Cl)ccc4c3n2)c1
OpenEye OEToolkits 1.7.2Cc1c(cc(cn1)CCCN(C)C)Nc2ncc3c(n2)-c4ccc(cc4NC(=S)C3)Cl

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SMILES CANONICAL

CACTVS 3.370CN(C)CCCc1cnc(C)c(Nc2ncc3CC(=S)Nc4cc(Cl)ccc4c3n2)c1
OpenEye OEToolkits 1.7.2Cc1c(cc(cn1)CCCN(C)C)Nc2ncc3c(n2)-c4ccc(cc4NC(=S)C3)Cl

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InChI

InChI 1.03InChI=1S/C23H25ClN6S/c1-14-19(9-15(12-25-14)5-4-8-30(2)3)28-23-26-13-16-10-21(31)27-20-11-17(24)6-7-18(20)22(16)29-23/h6-7,9,11-13H,4-5,8,10H2,1-3H3,(H,27,31)(H,26,28,29)

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InChIKey

InChI 1.03MYVQSDVXBZNNLF-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.019-chloro-2-({5-[3-(dimethylamino)propyl]-2-methylpyridin-3-yl}amino)-5,7-dihydro-6H-pyrimido[5,4-d][1]benzazepine-6-thione
OpenEye OEToolkits 1.7.29-chloranyl-2-[[5-[3-(dimethylamino)propyl]-2-methyl-pyridin-3-yl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione

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PDB entries

Showing all 1 items

PDB-3thb:
Structure of PLK1 kinase domain in complex with a benzolactam-derived inhibitor

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