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- ChemComp-C57: 4-(DIMETHYLAMINO)-N-{[(2S)-1-ETHYLPYRROLIDIN-2-YL]METHYL}-2-METHO... -

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Basic information

EntryDatabase: PDB chemical components / ID: C57
NameName: 4-(dimethylamino)-N-{[(2S)-1-ethylpyrrolidin-2-yl]methyl}-2-methoxy-5-nitrobenzamide

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Chemical information

Composition
Formula: C17H26N4O4 / Number of atoms: 51 / Formula weight: 350.413 / Formal charge: 0
Others

4a23

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: C57 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4A23
History
Create componentSep 22, 2011
Modify descriptorSep 5, 2014
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 12.01[O-][N+](=O)c1cc(c(OC)cc1N(C)C)C(=O)NCC2N(CC)CCC2
CACTVS 3.385CCN1CCC[CH]1CNC(=O)c2cc(c(cc2OC)N(C)C)[N+]([O-])=O
OpenEye OEToolkits 1.9.2CCN1CCCC1CNC(=O)c2cc(c(cc2OC)N(C)C)[N+](=O)[O-]

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SMILES CANONICAL

CACTVS 3.385CCN1CCC[C@H]1CNC(=O)c2cc(c(cc2OC)N(C)C)[N+]([O-])=O
OpenEye OEToolkits 1.9.2CCN1CCC[C@H]1CNC(=O)c2cc(c(cc2OC)N(C)C)[N+](=O)[O-]

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InChI

InChI 1.03InChI=1S/C17H26N4O4/c1-5-20-8-6-7-12(20)11-18-17(22)13-9-15(21(23)24)14(19(2)3)10-16(13)25-4/h9-10,12H,5-8,11H2,1-4H3,(H,18,22)/t12-/m0/s1

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InChIKey

InChI 1.03AFNPLUMDSLEAPD-LBPRGKRZSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-(dimethylamino)-N-{[(2S)-1-ethylpyrrolidin-2-yl]methyl}-2-methoxy-5-nitrobenzamide
OpenEye OEToolkits 1.9.24-(dimethylamino)-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-methoxy-5-nitro-benzamide

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PDB entries

Showing all 2 items

PDB-4a23:
Mus musculus Acetylcholinesterase in complex with racemic C5685

PDB-4arb:
Mus musculus Acetylcholinesterase in complex with (S)-C5685 at 2.25 A resolution.

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