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- ChemComp-NQY: 3-methoxy-4-{[(6aR)-5-methyl-6-oxo-6,6a,7,8,9,10-hexahydro-5H-dip... -

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Basic information

EntryDatabase: PDB chemical components / ID: NQY
NameName: 3-methoxy-4-{[(6aR)-5-methyl-6-oxo-6,6a,7,8,9,10-hexahydro-5H-dipyrido[1,2-a:3',2'-e]pyrazin-2-yl]amino}-N-(1-methylpiperidin-4-yl)benzamide

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Chemical information

Composition
Formula: C26H34N6O3 / Number of atoms: 69 / Formula weight: 478.587 / Formal charge: 0
Others

6p39

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: NQY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6P39
History
Create componentMay 24, 2019
Initial releaseMay 27, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 12.01c2c1N(C(=O)C5CCCCN5c1nc(c2)Nc4c(cc(C(NC3CCN(CC3)C)=O)cc4)OC)C
CACTVS 3.385COc1cc(ccc1Nc2ccc3N(C)C(=O)[CH]4CCCCN4c3n2)C(=O)NC5CCN(C)CC5
OpenEye OEToolkits 2.0.7CN1CCC(CC1)NC(=O)c2ccc(c(c2)OC)Nc3ccc4c(n3)N5CCCCC5C(=O)N4C

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SMILES CANONICAL

CACTVS 3.385COc1cc(ccc1Nc2ccc3N(C)C(=O)[C@H]4CCCCN4c3n2)C(=O)NC5CCN(C)CC5
OpenEye OEToolkits 2.0.7CN1CCC(CC1)NC(=O)c2ccc(c(c2)OC)Nc3ccc4c(n3)N5CCCC[C@@H]5C(=O)N4C

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InChI

InChI 1.03InChI=1S/C26H34N6O3/c1-30-14-11-18(12-15-30)27-25(33)17-7-8-19(22(16-17)35-3)28-23-10-9-20-24(29-23)32-13-5-4-6-21(32)26(34)31(20)2/h7-10,16,18,21H,4-6,11-15H2,1-3H3,(H,27,33)(H,28,29)/t21-/m1/s1

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InChIKey

InChI 1.03AVGGLPRMVXANOV-OAQYLSRUSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-methoxy-4-{[(6aR)-5-methyl-6-oxo-6,6a,7,8,9,10-hexahydro-5H-dipyrido[1,2-a:3',2'-e]pyrazin-2-yl]amino}-N-(1-methylpiperidin-4-yl)benzamide
OpenEye OEToolkits 2.0.73-methoxy-4-[[(10~{R})-8-methyl-9-oxidanylidene-1,3,8-triazatricyclo[8.4.0.0^{2,7}]tetradeca-2(7),3,5-trien-4-yl]amino]-~{N}-(1-methylpiperidin-4-yl)benzamide

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PDB entries

Showing all 1 items

PDB-6p39:
Crystal Structure Analysis of TAF1 Bromodomain

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