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- ChemComp-X8J: 5-ethyl-2-{[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}-11-... -

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Basic information

EntryDatabase: PDB chemical components / ID: X8J
NameName: 5-ethyl-2-{[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}-11-methyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one

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Chemical information

Composition
Formula: C26H31N7O2 / Number of atoms: 66 / Formula weight: 473.57 / Formal charge: 0
Others

7kx8

Type: non-polymer / PDB classification: HETAIN / Three letter code: X8J / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7KX8
History
Create componentDec 3, 2020
Initial releaseSep 22, 2021
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / 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 12.01n3c(Nc2c(cc(N1CCN(C)CC1)cc2)OC)ncc4c3N(C)c5c(C(N4CC)=O)cccc5
CACTVS 3.385CCN1C(=O)c2ccccc2N(C)c3nc(Nc4ccc(cc4OC)N5CCN(C)CC5)ncc13
OpenEye OEToolkits 2.0.7CCN1c2cnc(nc2N(c3ccccc3C1=O)C)Nc4ccc(cc4OC)N5CCN(CC5)C

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SMILES CANONICAL

CACTVS 3.385CCN1C(=O)c2ccccc2N(C)c3nc(Nc4ccc(cc4OC)N5CCN(C)CC5)ncc13
OpenEye OEToolkits 2.0.7CCN1c2cnc(nc2N(c3ccccc3C1=O)C)Nc4ccc(cc4OC)N5CCN(CC5)C

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InChI

InChI 1.03InChI=1S/C26H31N7O2/c1-5-33-22-17-27-26(29-24(22)31(3)21-9-7-6-8-19(21)25(33)34)28-20-11-10-18(16-23(20)35-4)32-14-12-30(2)13-15-32/h6-11,16-17H,5,12-15H2,1-4H3,(H,27,28,29)

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InChIKey

InChI 1.03REPCEIPSIPNRSG-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-ethyl-2-{[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}-11-methyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
OpenEye OEToolkits 2.0.75-ethyl-2-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino]-11-methyl-pyrimido[4,5-b][1,4]benzodiazepin-6-one

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PDB entries

Showing all 1 items

PDB-7kx8:
Crystal structure of DCLK1-Cter in complex with FMF-03-055-1

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