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- ChemComp-RXV: 6-METHOXY-4-(2-{4-[([1,3]OXATHIOLO[5,4-C]PYRIDIN-6-YLMETHYL)AMINO... -

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Basic information

EntryDatabase: PDB chemical components / ID: RXV
NameName: 6-methoxy-4-(2-{4-[([1,3]oxathiolo[5,4-C]pyridin-6-ylmethyl)amino]piperidin-1-yl}ethyl)quinoline-3-carbonitrile
Commentantibiotic*YM

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Chemical information

Composition
Formula: C25H27N5O2S / Number of atoms: 60 / Formula weight: 461.579 / Formal charge: 0
Others

2xcs

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: RXV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2XCS
History
Create componentApr 25, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / CompTox / Nikkaji / PubChem / PubChem_TPharma / 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

ACDLabs 10.04N#Cc2cnc1c(cc(OC)cc1)c2CCN5CCC(NCc3ncc4OCSc4c3)CC5
CACTVS 3.352COc1ccc2ncc(C#N)c(CCN3CCC(CC3)NCc4cc5SCOc5cn4)c2c1
OpenEye OEToolkits 1.6.1COc1ccc2c(c1)c(c(cn2)C#N)CCN3CCC(CC3)NCc4cc5c(cn4)OCS5

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SMILES CANONICAL

CACTVS 3.352COc1ccc2ncc(C#N)c(CCN3CCC(CC3)NCc4cc5SCOc5cn4)c2c1
OpenEye OEToolkits 1.6.1COc1ccc2c(c1)c(c(cn2)C#N)CCN3CCC(CC3)NCc4cc5c(cn4)OCS5

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InChI

InChI 1.03InChI=1S/C25H27N5O2S/c1-31-20-2-3-23-22(11-20)21(17(12-26)13-29-23)6-9-30-7-4-18(5-8-30)27-14-19-10-25-24(15-28-19)32-16-33-25/h2-3,10-11,13,15,18,27H,4-9,14,16H2,1H3

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InChIKey

InChI 1.03NKXJSCXEAVZSMF-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.046-methoxy-4-(2-{4-[([1,3]oxathiolo[5,4-c]pyridin-6-ylmethyl)amino]piperidin-1-yl}ethyl)quinoline-3-carbonitrile
OpenEye OEToolkits 1.6.16-methoxy-4-[2-[4-([1,3]oxathiolo[4,5-d]pyridin-6-ylmethylamino)piperidin-1-yl]ethyl]quinoline-3-carbonitrile

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PDB entries

Showing all 2 items

PDB-2xcr:
The 3.5A crystal structure of the catalytic core (B'A' region) of Staphylococcus aureus DNA Gyrase complexed with GSK299423 and DNA

PDB-2xcs:
The 2.1A crystal structure of S. aureus Gyrase complex with GSK299423 and DNA

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