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- ChemComp-1KY: 6-({(1S,5R)-3-[2-(3,4-dimethoxyphenoxy)ethyl]-2-oxo-3,9-diazabicy... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1KY
NameName: 6-({(1S,5R)-3-[2-(3,4-dimethoxyphenoxy)ethyl]-2-oxo-3,9-diazabicyclo[3.3.1]non-9-yl}sulfonyl)-1,3-benzothiazol-2(3H)-one

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Chemical information

Composition
Formula: C24H27N3O7S2 / Number of atoms: 63 / Formula weight: 533.617 / Formal charge: 0
Others

4jfl

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1KY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4JFL
History
Create componentMar 13, 2013
Initial releaseAug 28, 2013
External linksUniChem / ChemSpider / PubChem / 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 12.01O=C2N(CCOc1ccc(OC)c(OC)c1)CC3N(C2CCC3)S(=O)(=O)c5ccc4c(SC(=O)N4)c5
CACTVS 3.370COc1ccc(OCCN2C[CH]3CCC[CH](N3[S](=O)(=O)c4ccc5NC(=O)Sc5c4)C2=O)cc1OC
OpenEye OEToolkits 1.7.6COc1ccc(cc1OC)OCCN2CC3CCCC(C2=O)N3S(=O)(=O)c4ccc5c(c4)SC(=O)N5

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SMILES CANONICAL

CACTVS 3.370COc1ccc(OCCN2C[C@H]3CCC[C@H](N3[S](=O)(=O)c4ccc5NC(=O)Sc5c4)C2=O)cc1OC
OpenEye OEToolkits 1.7.6COc1ccc(cc1OC)OCCN2C[C@H]3CCC[C@@H](C2=O)[N@@]3S(=O)(=O)c4ccc5c(c4)SC(=O)N5

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InChI

InChI 1.03InChI=1S/C24H27N3O7S2/c1-32-20-9-6-16(12-21(20)33-2)34-11-10-26-14-15-4-3-5-19(23(26)28)27(15)36(30,31)17-7-8-18-22(13-17)35-24(29)25-18/h6-9,12-13,15,19H,3-5,10-11,14H2,1-2H3,(H,25,29)/t15-,19+/m1/s1

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InChIKey

InChI 1.03VTROBZZFTVMDIJ-BEFAXECRSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-({(1S,5R)-3-[2-(3,4-dimethoxyphenoxy)ethyl]-2-oxo-3,9-diazabicyclo[3.3.1]non-9-yl}sulfonyl)-1,3-benzothiazol-2(3H)-one
OpenEye OEToolkits 1.7.66-[[(1R,5S,9R)-3-[2-(3,4-dimethoxyphenoxy)ethyl]-4-oxidanylidene-3,9-diazabicyclo[3.3.1]nonan-9-yl]sulfonyl]-3H-1,3-benzothiazol-2-one

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PDB entries

Showing all 1 items

PDB-4jfl:
Increasing the Efficiency Efficiency of Ligands for the FK506-Binding Protein 51 by Conformational Control: Complex of FKBP51 with 6-({(1S,5R)-3-[2-(3,4-dimethoxyphenoxy)ethyl]-2-oxo-3,9-diazabicyclo[3.3.1]non-9-yl}sulfonyl)-1,3-benzothiazol-2(3H)-one

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