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- ChemComp-VYJ: 11-cyclopentyl-2-({2-ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidi... -

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Basic information

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

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Chemical information

Composition
Formula: C36H46N8O3 / Number of atoms: 93 / Formula weight: 638.802 / Formal charge: 0
Others

7k6g

Type: non-polymer / PDB classification: HETAIN / Three letter code: VYJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7K6G
History
Create componentSep 21, 2020
Initial releaseJun 30, 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 12.01C1(CCN(CC1)C(c6cc(c(Nc4ncc3N(C(=O)c2ccccc2N(c3n4)C5CCCC5)C)cc6)OCC)=O)N7CCN(C)CC7
CACTVS 3.385CCOc1cc(ccc1Nc2ncc3N(C)C(=O)c4ccccc4N(C5CCCC5)c3n2)C(=O)N6CCC(CC6)N7CCN(C)CC7
OpenEye OEToolkits 2.0.7CCOc1cc(ccc1Nc2ncc3c(n2)N(c4ccccc4C(=O)N3C)C5CCCC5)C(=O)N6CCC(CC6)N7CCN(CC7)C

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SMILES CANONICAL

CACTVS 3.385CCOc1cc(ccc1Nc2ncc3N(C)C(=O)c4ccccc4N(C5CCCC5)c3n2)C(=O)N6CCC(CC6)N7CCN(C)CC7
OpenEye OEToolkits 2.0.7CCOc1cc(ccc1Nc2ncc3c(n2)N(c4ccccc4C(=O)N3C)C5CCCC5)C(=O)N6CCC(CC6)N7CCN(CC7)C

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InChI

InChI 1.03InChI=1S/C36H46N8O3/c1-4-47-32-23-25(34(45)43-17-15-26(16-18-43)42-21-19-40(2)20-22-42)13-14-29(32)38-36-37-24-31-33(39-36)44(27-9-5-6-10-27)30-12-8-7-11-28(30)35(46)41(31)3/h7-8,11-14,23-24,26-27H,4-6,9-10,15-22H2,1-3H3,(H,37,38,39)

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InChIKey

InChI 1.03XVBGRTMNFNMINE-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.0111-cyclopentyl-2-({2-ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl}amino)-5-methyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
OpenEye OEToolkits 2.0.711-cyclopentyl-2-[[2-ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]carbonyl-phenyl]amino]-5-methyl-pyrimido[4,5-b][1,4]benzodiazepin-6-one

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PDB entries

Showing all 6 items

PDB-7k6g:
Crystal structure of the first bromodomain (BD1) of human BRD4 bound to ERK5-IN-1

PDB-7l73:
Crystal structure of the first bromodomain (BD1) of human BRDT bound to ERK5-IN-1

PDB-7lau:
Crystal structure of the first bromodomain (BD1) of human BRD2 bound to ERK5-IN-1

PDB-7laz:
Crystal structure of the first bromodomain (BD1) of human BRD3 bound to ERK5-IN-1

PDB-7lbt:
Crystal structure of the second bromodomain (BD2) of human BRD3 bound to ERK5-IN-1

PDB-7lek:
Crystal structure of the second bromodomain (BD2) of human BRDT bound to ERK5-IN-1

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