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- ChemComp-FND: 11-[(2S)-butan-2-yl]-2-({2-methoxy-4-[4-(4-methylpiperazin-1-yl)p... -

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Basic information

EntryDatabase: PDB chemical components / ID: FND
NameName: 11-[(2S)-butan-2-yl]-2-({2-methoxy-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: C34H44N8O3 / Number of atoms: 89 / Formula weight: 612.765 / Formal charge: 0
Others

6cj1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FND / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6CJ1
History
Create componentApr 10, 2018
Initial releaseAug 29, 2018
External linksUniChem / ChemSpider / PubChem / 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 12.01c3(C(N1CCC(CC1)N2CCN(CC2)C)=O)ccc(c(c3)OC)Nc6ncc5N(C(=O)c4c(cccc4)N(C(CC)C)c5n6)C
CACTVS 3.385CC[CH](C)N1c2ccccc2C(=O)N(C)c3cnc(Nc4ccc(cc4OC)C(=O)N5CCC(CC5)N6CCN(C)CC6)nc13
OpenEye OEToolkits 2.0.6CCC(C)N1c2ccccc2C(=O)N(c3c1nc(nc3)Nc4ccc(cc4OC)C(=O)N5CCC(CC5)N6CCN(CC6)C)C

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SMILES CANONICAL

CACTVS 3.385CC[C@H](C)N1c2ccccc2C(=O)N(C)c3cnc(Nc4ccc(cc4OC)C(=O)N5CCC(CC5)N6CCN(C)CC6)nc13
OpenEye OEToolkits 2.0.6CC[C@H](C)N1c2ccccc2C(=O)N(c3c1nc(nc3)Nc4ccc(cc4OC)C(=O)N5CCC(CC5)N6CCN(CC6)C)C

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InChI

InChI 1.03InChI=1S/C34H44N8O3/c1-6-23(2)42-28-10-8-7-9-26(28)33(44)39(4)29-22-35-34(37-31(29)42)36-27-12-11-24(21-30(27)45-5)32(43)41-15-13-25(14-16-41)40-19-17-38(3)18-20-40/h7-12,21-23,25H,6,13-20H2,1-5H3,(H,35,36,37)/t23-/m0/s1

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InChIKey

InChI 1.03ACWOMSOYIIVIRV-QHCPKHFHSA-N

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SYSTEMATIC NAME

ACDLabs 12.0111-[(2S)-butan-2-yl]-2-({2-methoxy-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 2.0.611-[(2~{S})-butan-2-yl]-2-[[2-methoxy-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 1 items

PDB-6cj1:
Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor JWG071

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