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- ChemComp-X7Y: 2-{[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}-5,11-dimeth... -

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Basic information

EntryDatabase: PDB chemical components / ID: X7Y
NameName: 2-{[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}-5,11-dimethyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one

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Chemical information

Composition
Formula: C25H29N7O2 / Number of atoms: 63 / Formula weight: 459.543 / Formal charge: 0
Others

7kx6

Type: non-polymer / PDB classification: HETAIN / Three letter code: X7Y / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7KX6
History
Create componentDec 3, 2020
Initial releaseSep 22, 2021
External linksUniChem / ChemSpider / 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(N4C)=O)cccc5
CACTVS 3.385COc1cc(ccc1Nc2ncc3N(C)C(=O)c4ccccc4N(C)c3n2)N5CCN(C)CC5
OpenEye OEToolkits 2.0.7CN1CCN(CC1)c2ccc(c(c2)OC)Nc3ncc4c(n3)N(c5ccccc5C(=O)N4C)C

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SMILES CANONICAL

CACTVS 3.385COc1cc(ccc1Nc2ncc3N(C)C(=O)c4ccccc4N(C)c3n2)N5CCN(C)CC5
OpenEye OEToolkits 2.0.7CN1CCN(CC1)c2ccc(c(c2)OC)Nc3ncc4c(n3)N(c5ccccc5C(=O)N4C)C

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InChI

InChI 1.03InChI=1S/C25H29N7O2/c1-29-11-13-32(14-12-29)17-9-10-19(22(15-17)34-4)27-25-26-16-21-23(28-25)30(2)20-8-6-5-7-18(20)24(33)31(21)3/h5-10,15-16H,11-14H2,1-4H3,(H,26,27,28)

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InChIKey

InChI 1.03DDTPGANIPBKTNU-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-{[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}-5,11-dimethyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
OpenEye OEToolkits 2.0.72-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino]-5,11-dimethyl-pyrimido[4,5-b][1,4]benzodiazepin-6-one

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PDB entries

Showing all 1 items

PDB-7kx6:
Crystal structure of DCLK1-KD in complex with XMD8-85

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