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- ChemComp-6KD: N-(2-isopropoxy-3-(4-methylpiperazine-1-carbonyl)phenyl)-4-oxo-3,... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6KD
NameName: N-(2-isopropoxy-3-(4-methylpiperazine-1-carbonyl)phenyl)-4-oxo-3,4-dihydrothieno[3,2-d]pyrimidine-7-carboxamide

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Chemical information

Composition
Formula: C22H25N5O4S / Number of atoms: 57 / Formula weight: 455.53 / Formal charge: 0
Others

5jgd

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6KD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5JGD
History
Create componentApr 22, 2016
Initial releaseJul 27, 2016
External linksUniChem / ChemSpider / BindingDB / ChEMBL / GtoPharmacology / Nikkaji / 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 12.01C1CN(C)CCN1C(=O)c4c(OC(C)C)c(NC(c3csc2C(=O)NC=Nc23)=O)ccc4
CACTVS 3.385CC(C)Oc1c(NC(=O)c2csc3C(=O)NC=Nc23)cccc1C(=O)N4CCN(C)CC4
OpenEye OEToolkits 2.0.4CC(C)Oc1c(cccc1NC(=O)c2csc3c2N=CNC3=O)C(=O)N4CCN(CC4)C

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SMILES CANONICAL

CACTVS 3.385CC(C)Oc1c(NC(=O)c2csc3C(=O)NC=Nc23)cccc1C(=O)N4CCN(C)CC4
OpenEye OEToolkits 2.0.4CC(C)Oc1c(cccc1NC(=O)c2csc3c2N=CNC3=O)C(=O)N4CCN(CC4)C

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InChI

InChI 1.03InChI=1S/C22H25N5O4S/c1-13(2)31-18-14(22(30)27-9-7-26(3)8-10-27)5-4-6-16(18)25-20(28)15-11-32-19-17(15)23-12-24-21(19)29/h4-6,11-13H,7-10H2,1-3H3,(H,25,28)(H,23,24,29)

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InChIKey

InChI 1.03MJJJFOLDERHCND-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{3-(4-methylpiperazine-1-carbonyl)-2-[(propan-2-yl)oxy]phenyl}-4-oxo-3,4-dihydrothieno[3,2-d]pyrimidine-7-carboxamide
OpenEye OEToolkits 2.0.4~{N}-[3-(4-methylpiperazin-1-yl)carbonyl-2-propan-2-yloxy-phenyl]-4-oxidanylidene-3~{H}-thieno[3,2-d]pyrimidine-7-carboxamide

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PDB entries

Showing all 1 items

PDB-5jgd:
Crystal structure of human TAK1/TAB1 fusion protein in complex with ligand 12

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