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- ChemComp-X26: 11-cyclopentyl-5-methyl-2-({4-[4-(4-methylpiperazin-1-yl)piperidi... -

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Basic information

EntryDatabase: PDB chemical components / ID: X26
NameName: 11-cyclopentyl-5-methyl-2-({4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-2-[(propan-2-yl)oxy]phenyl}amino)-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one

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Chemical information

Composition
Formula: C37H48N8O3 / Number of atoms: 96 / Formula weight: 652.829 / Formal charge: 0
Others

6cis

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: X26 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6CIS
History
Create componentFeb 26, 2018
Initial releaseAug 29, 2018
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 12.01O=C3c1c(cccc1)N(C2CCCC2)c4c(N3C)cnc(n4)Nc5ccc(cc5OC(C)C)C(=O)N6CCC(CC6)N7CCN(C)CC7
CACTVS 3.385CC(C)Oc1cc(ccc1Nc2ncc3N(C)C(=O)c4ccccc4N(C5CCCC5)c3n2)C(=O)N6CCC(CC6)N7CCN(C)CC7
OpenEye OEToolkits 2.0.6CC(C)Oc1cc(ccc1Nc2ncc3c(n2)N(c4ccccc4C(=O)N3C)C5CCCC5)C(=O)N6CCC(CC6)N7CCN(CC7)C

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SMILES CANONICAL

CACTVS 3.385CC(C)Oc1cc(ccc1Nc2ncc3N(C)C(=O)c4ccccc4N(C5CCCC5)c3n2)C(=O)N6CCC(CC6)N7CCN(C)CC7
OpenEye OEToolkits 2.0.6CC(C)Oc1cc(ccc1Nc2ncc3c(n2)N(c4ccccc4C(=O)N3C)C5CCCC5)C(=O)N6CCC(CC6)N7CCN(CC7)C

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InChI

InChI 1.03InChI=1S/C37H48N8O3/c1-25(2)48-33-23-26(35(46)44-17-15-27(16-18-44)43-21-19-41(3)20-22-43)13-14-30(33)39-37-38-24-32-34(40-37)45(28-9-5-6-10-28)31-12-8-7-11-29(31)36(47)42(32)4/h7-8,11-14,23-25,27-28H,5-6,9-10,15-22H2,1-4H3,(H,38,39,40)

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InChIKey

InChI 1.03BSUIAMSRPQCIKT-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.0111-cyclopentyl-5-methyl-2-({4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-2-[(propan-2-yl)oxy]phenyl}amino)-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
OpenEye OEToolkits 2.0.611-cyclopentyl-5-methyl-2-[[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]carbonyl-2-propan-2-yloxy-phenyl]amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one

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PDB entries

Showing all 1 items

PDB-6cis:
Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor JWG047

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