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- ChemComp-NQP: 4-{[(3R)-1-(but-3-en-1-yl)-3-methyl-4-(oxan-4-yl)-2-oxo-1,2,3,4-t... -

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Basic information

EntryDatabase: PDB chemical components / ID: NQP
NameName: 4-{[(3R)-1-(but-3-en-1-yl)-3-methyl-4-(oxan-4-yl)-2-oxo-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-6-yl]amino}-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide

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Chemical information

Composition
Formula: C31H42N6O4 / Number of atoms: 83 / Formula weight: 562.703 / Formal charge: 0
Others

6p3a

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: NQP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6P3A
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 12.01[C@H](=C)CCN5c3ccc(Nc2ccc(C(NC1CCN(C)CC1)=O)cc2OC)nc3N(C4CCOCC4)C(C5=O)C
CACTVS 3.385COc1cc(ccc1Nc2ccc3N(CCC=C)C(=O)[CH](C)N(C4CCOCC4)c3n2)C(=O)NC5CCN(C)CC5
OpenEye OEToolkits 2.0.7CC1C(=O)N(c2ccc(nc2N1C3CCOCC3)Nc4ccc(cc4OC)C(=O)NC5CCN(CC5)C)CCC=C

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SMILES CANONICAL

CACTVS 3.385COc1cc(ccc1Nc2ccc3N(CCC=C)C(=O)[C@@H](C)N(C4CCOCC4)c3n2)C(=O)NC5CCN(C)CC5
OpenEye OEToolkits 2.0.7C[C@@H]1C(=O)N(c2ccc(nc2N1C3CCOCC3)Nc4ccc(cc4OC)C(=O)NC5CCN(CC5)C)CCC=C

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InChI

InChI 1.03InChI=1S/C31H42N6O4/c1-5-6-15-36-26-9-10-28(34-29(26)37(21(2)31(36)39)24-13-18-41-19-14-24)33-25-8-7-22(20-27(25)40-4)30(38)32-23-11-16-35(3)17-12-23/h5,7-10,20-21,23-24H,1,6,11-19H2,2-4H3,(H,32,38)(H,33,34)/t21-/m1/s1

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InChIKey

InChI 1.03YEZKKIMJJAQTOO-OAQYLSRUSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-{[(3R)-1-(but-3-en-1-yl)-3-methyl-4-(oxan-4-yl)-2-oxo-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-6-yl]amino}-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
OpenEye OEToolkits 2.0.74-[[(3~{R})-1-but-3-enyl-3-methyl-4-(oxan-4-yl)-2-oxidanylidene-3~{H}-pyrido[2,3-b]pyrazin-6-yl]amino]-3-methoxy-~{N}-(1-methylpiperidin-4-yl)benzamide

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PDB entries

Showing all 1 items

PDB-6p3a:
Crystal Structure Analysis of TAF1 Bromodomain

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