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- ChemComp-9GY: 3-[(2S)-1-acetyl-4-(furan-2-carbonyl)-2-methyl-1,2,3,4-tetrahydro... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9GY
NameName: 3-[(2S)-1-acetyl-4-(furan-2-carbonyl)-2-methyl-1,2,3,4-tetrahydroquinoxalin-6-yl]-N-methylbenzamide

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Chemical information

Composition
Formula: C24H23N3O4 / Number of atoms: 54 / Formula weight: 417.457 / Formal charge: 0
Others

5vom

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9GY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5VOM
History
Create componentMay 10, 2017
Initial releaseAug 2, 2017
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / 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 12.01CNC(=O)c1cccc(c1)c3cc2N(CC(N(c2cc3)C(=O)C)C)C(=O)c4ccco4
CACTVS 3.385CNC(=O)c1cccc(c1)c2ccc3N([CH](C)CN(C(=O)c4occc4)c3c2)C(C)=O
OpenEye OEToolkits 2.0.6CC1CN(c2cc(ccc2N1C(=O)C)c3cccc(c3)C(=O)NC)C(=O)c4ccco4

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SMILES CANONICAL

CACTVS 3.385CNC(=O)c1cccc(c1)c2ccc3N([C@@H](C)CN(C(=O)c4occc4)c3c2)C(C)=O
OpenEye OEToolkits 2.0.6C[C@H]1CN(c2cc(ccc2N1C(=O)C)c3cccc(c3)C(=O)NC)C(=O)c4ccco4

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InChI

InChI 1.03InChI=1S/C24H23N3O4/c1-15-14-26(24(30)22-8-5-11-31-22)21-13-18(9-10-20(21)27(15)16(2)28)17-6-4-7-19(12-17)23(29)25-3/h4-13,15H,14H2,1-3H3,(H,25,29)/t15-/m0/s1

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InChIKey

InChI 1.03BNLUHUAAWOCZIZ-HNNXBMFYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-[(2S)-1-acetyl-4-(furan-2-carbonyl)-2-methyl-1,2,3,4-tetrahydroquinoxalin-6-yl]-N-methylbenzamide
OpenEye OEToolkits 2.0.63-[(2~{S})-1-ethanoyl-4-(furan-2-ylcarbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]-~{N}-methyl-benzamide

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PDB entries

Showing all 1 items

PDB-5vom:
Benzopiperazine BET bromodomain inhibitor in complex with BD1 of Brd4

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