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- ChemComp-31N: 6-[({(1r,4S)-1-[(1S)-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)... -

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Basic information

EntryDatabase: PDB chemical components / ID: 31N
NameName: 6-[({(1r,4S)-1-[(1S)-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-1-hydroxyethyl]-2-oxabicyclo[2.2.2]oct-4-yl}amino)methyl]-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one

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Chemical information

Composition
Formula: C26H28FN5O5 / Number of atoms: 65 / Formula weight: 509.529 / Formal charge: 0
Others

4plb

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 31N / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4PLB
History
Create componentMay 20, 2014
Initial releaseJun 18, 2014
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 12.01Fc2cnc1c(nc(OC)cc1)c2CC(O)C56OCC(NCc4nc3c(OCC(=O)N3)cc4)(CC5)CC6
CACTVS 3.385COc1ccc2ncc(F)c(C[CH](O)C34CCC(CC3)(CO4)NCc5ccc6OCC(=O)Nc6n5)c2n1
OpenEye OEToolkits 1.9.2COc1ccc2c(n1)c(c(cn2)F)CC(C34CCC(CC3)(CO4)NCc5ccc6c(n5)NC(=O)CO6)O

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SMILES CANONICAL

CACTVS 3.385COc1ccc2ncc(F)c(C[C@H](O)C34CCC(CC3)(CO4)NCc5ccc6OCC(=O)Nc6n5)c2n1
OpenEye OEToolkits 1.9.2COc1ccc2c(n1)c(c(cn2)F)C[C@@H](C34CCC(CC3)(CO4)NCc5ccc6c(n5)NC(=O)CO6)O

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InChI

InChI 1.03InChI=1S/C26H28FN5O5/c1-35-22-5-3-18-23(32-22)16(17(27)12-28-18)10-20(33)26-8-6-25(7-9-26,14-37-26)29-11-15-2-4-19-24(30-15)31-21(34)13-36-19/h2-5,12,20,29,33H,6-11,13-14H2,1H3,(H,30,31,34)/t20-,25-,26-/m0/s1

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InChIKey

InChI 1.03JWCUKLIKGBNEKA-XZZVZQAVSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-[({(1r,4S)-1-[(1S)-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-1-hydroxyethyl]-2-oxabicyclo[2.2.2]oct-4-yl}amino)methyl]-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one
OpenEye OEToolkits 1.9.26-[[[4-[(1S)-2-(3-fluoranyl-6-methoxy-1,5-naphthyridin-4-yl)-1-oxidanyl-ethyl]-3-oxabicyclo[2.2.2]octan-1-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one

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PDB entries

Showing all 1 items

PDB-4plb:
Crystal Structure of S.A. gyrase-AM8191 complex

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