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- ChemComp-Y1W: (1S)-2-[(2r,5S)-5-{[(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]amin... -

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Basic information

EntryDatabase: PDB chemical components / ID: Y1W
NameName: (1S)-2-[(2r,5S)-5-{[(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]amino}-1,3-dioxan-2-yl]-1-(3-fluoro-6-methoxyquinolin-4-yl)ethan-1-ol

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Chemical information

Composition
Formula: C25H27FN2O6 / Number of atoms: 61 / Formula weight: 470.49 / Formal charge: 0
Others

7mvs

Type: non-polymer / PDB classification: HETAIN / Three letter code: Y1W / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7MVS
History
Create componentMay 26, 2021
Initial releaseOct 20, 2021
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 12.01OC(CC1OCC(CO1)NCc1ccc2OCCOc2c1)c1c2cc(OC)ccc2ncc1F
CACTVS 3.385COc1ccc2ncc(F)c([CH](O)C[CH]3OC[CH](CO3)NCc4ccc5OCCOc5c4)c2c1
OpenEye OEToolkits 2.0.7COc1ccc2c(c1)c(c(cn2)F)C(CC3OCC(CO3)NCc4ccc5c(c4)OCCO5)O

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SMILES CANONICAL

CACTVS 3.385COc1ccc2ncc(F)c([C@@H](O)C[C@@H]3OC[C@H](CO3)NCc4ccc5OCCOc5c4)c2c1
OpenEye OEToolkits 2.0.7COc1ccc2c(c1)c(c(cn2)F)[C@H](CC3OCC(CO3)NCc4ccc5c(c4)OCCO5)O

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InChI

InChI 1.03InChI=1S/C25H27FN2O6/c1-30-17-3-4-20-18(9-17)25(19(26)12-28-20)21(29)10-24-33-13-16(14-34-24)27-11-15-2-5-22-23(8-15)32-7-6-31-22/h2-5,8-9,12,16,21,24,27,29H,6-7,10-11,13-14H2,1H3/t16-,21-,24-/m0/s1

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InChIKey

InChI 1.03OWUGLCKBNARAPP-SWDVRCMSSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1S)-2-[(2r,5S)-5-{[(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]amino}-1,3-dioxan-2-yl]-1-(3-fluoro-6-methoxyquinolin-4-yl)ethan-1-ol
OpenEye OEToolkits 2.0.7(1~{S})-2-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1,3-dioxan-2-yl]-1-(3-fluoranyl-6-methoxy-quinolin-4-yl)ethanol

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PDB entries

Showing all 1 items

PDB-7mvs:
DNA gyrase complexed with uncleaved DNA and Compound 7 to 2.6A resolution

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