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- ChemComp-G9M: N-(6-oxo-5,6-dihydrobenzo[c][1,5]naphthyridin-2-yl)-2-(4-pyrrolid... -

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Basic information

EntryDatabase: PDB chemical components / ID: G9M
NameName: N-(6-oxo-5,6-dihydrobenzo[c][1,5]naphthyridin-2-yl)-2-(4-pyrrolidin-1-ylpiperidin-1-yl)acetamide

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Chemical information

Composition
Formula: C23H27N5O2 / Number of atoms: 57 / Formula weight: 405.493 / Formal charge: 0
Others

3ki5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: G9M / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3KI5
History
Create componentNov 3, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.352O=C(CN1CCC(CC1)N2CCCC2)Nc3ccc4NC(=O)c5ccccc5c4n3
OpenEye OEToolkits 1.7.0c1ccc2c(c1)-c3c(ccc(n3)NC(=O)CN4CCC(CC4)N5CCCC5)NC2=O

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SMILES CANONICAL

CACTVS 3.352O=C(CN1CCC(CC1)N2CCCC2)Nc3ccc4NC(=O)c5ccccc5c4n3
OpenEye OEToolkits 1.7.0c1ccc2c(c1)-c3c(ccc(n3)NC(=O)CN4CCC(CC4)N5CCCC5)NC2=O

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InChI

InChI 1.03InChI=1S/C23H27N5O2/c29-21(15-27-13-9-16(10-14-27)28-11-3-4-12-28)25-20-8-7-19-22(26-20)17-5-1-2-6-18(17)23(30)24-19/h1-2,5-8,16H,3-4,9-15H2,(H,24,30)(H,25,26,29)

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InChIKey

InChI 1.03XEKQXWYAIADGIV-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.6.1N-(6-oxo-5H-benzo[h][1,5]naphthyridin-2-yl)-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethanamide

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PDB entries

Showing all 1 items

PDB-3ki5:
Catalytic fragment of Cholix toxin from Vibrio Cholerae in complex with inhibitor GP-M

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