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- ChemComp-NFN: 6-[[(2-ETHOXY-1-NAPHTHALENYL)CARBONYL]AMINO]-3,3-DIMETHYL-7-OXO-4... -

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Basic information

EntryDatabase: PDB chemical components / ID: NFN
NameName: 6-[[(2-ethoxy-1-naphthalenyl)carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
Commentantibiotic*YM

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Chemical information

Composition
Formula: C21H21N2O5S / Number of atoms: 50 / Formula weight: 413.467 / Formal charge: -1
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: NFN
History
Create componentOct 8, 2004
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / ChEBI / 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 10.04O=C([O-])C3N4C(=O)C(NC(=O)c2c1ccccc1ccc2OCC)C4SC3(C)C
CACTVS 3.341CCOc1ccc2ccccc2c1C(=O)N[CH]3[CH]4SC(C)(C)[CH](N4C3=O)C([O-])=O
OpenEye OEToolkits 1.5.0CCOc1ccc2ccccc2c1C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)[O-]

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SMILES CANONICAL

CACTVS 3.341CCOc1ccc2ccccc2c1C(=O)N[C@H]3[C@H]4SC(C)(C)[C@@H](N4C3=O)C([O-])=O
OpenEye OEToolkits 1.5.0CCOc1ccc2ccccc2c1C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)[O-]

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InChI

InChI 1.03InChI=1S/C21H22N2O5S/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27)/p-1/t15-,16+,19-/m1/s1

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InChIKey

InChI 1.03GPXLMGHLHQJAGZ-JTDSTZFVSA-M

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SYSTEMATIC NAME

ACDLabs 10.04(2S,5R,6R)-6-{[(2-ethoxynaphthalen-1-yl)carbonyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
OpenEye OEToolkits 1.5.0(2S,5R,6R)-6-[(2-ethoxynaphthalen-1-yl)carbonylamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

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PDB entries

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PDB-1t9w:
Structural Basis of Multidrug Transport by the AcrB Multidrug Efflux Pump

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