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- ChemComp-79C: 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 79C
NameName: 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide

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Chemical information

Composition
Formula: C27H35F2N7O3 / Number of atoms: 74 / Formula weight: 543.609 / Formal charge: 0
Others

5ta8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 79C / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5TA8
History
Create componentSep 15, 2016
Initial releaseFeb 22, 2017
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 12.01c2c(C(=O)NC1CCN(CC1)C)ccc(c2OC)Nc3ncc4c(n3)N(CC(C(N4C)=O)(F)F)C5CCCC5
CACTVS 3.385COc1cc(ccc1Nc2ncc3N(C)C(=O)C(F)(F)CN(C4CCCC4)c3n2)C(=O)NC5CCN(C)CC5
OpenEye OEToolkits 2.0.6CN1CCC(CC1)NC(=O)c2ccc(c(c2)OC)Nc3ncc4c(n3)N(CC(C(=O)N4C)(F)F)C5CCCC5

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SMILES CANONICAL

CACTVS 3.385COc1cc(ccc1Nc2ncc3N(C)C(=O)C(F)(F)CN(C4CCCC4)c3n2)C(=O)NC5CCN(C)CC5
OpenEye OEToolkits 2.0.6CN1CCC(CC1)NC(=O)c2ccc(c(c2)OC)Nc3ncc4c(n3)N(CC(C(=O)N4C)(F)F)C5CCCC5

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InChI

InChI 1.03InChI=1S/C27H35F2N7O3/c1-34-12-10-18(11-13-34)31-24(37)17-8-9-20(22(14-17)39-3)32-26-30-15-21-23(33-26)36(19-6-4-5-7-19)16-27(28,29)25(38)35(21)2/h8-9,14-15,18-19H,4-7,10-13,16H2,1-3H3,(H,31,37)(H,30,32,33)

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InChIKey

InChI 1.03DJNZZLZKAXGMMC-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
OpenEye OEToolkits 2.0.64-[[9-cyclopentyl-7,7-bis(fluoranyl)-5-methyl-6-oxidanylidene-8~{H}-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-~{N}-(1-methylpiperidin-4-yl)benzamide

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PDB entries

Showing all 6 items

PDB-5ta8:
Crystal structure of PLK1 in complex with a novel 5,6-dihydroimidazolo[1,5-f]pteridine inhibitor

PDB-5vbp:
CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH RO3280

PDB-7bjy:
Crystal structure of the first bromodomain (BD1) of human BRDT bound to Ro3280

PDB-7l72:
Crystal structure of the second bromodomain (BD2) of human BRD3 bound to Ro3280

PDB-7l9j:
Crystal structure of the second bromodomain (BD2) of human BRD2 bound to Ro3280

PDB-7laj:
Crystal structure of the first bromodomain (BD1) of human BRD2 bound to Ro3280

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