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- ChemComp-0UP: 4-{[(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-2,2-dioxido-2-thia-1,... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0UP
NameName: 4-{[(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-2,2-dioxido-2-thia-1,3,8-triazaspiro[4.5]dec-8-yl]methyl}-2-(propan-2-yloxy)phenol

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Chemical information

Composition
Formula: C24H32FN3O4S / Number of atoms: 65 / Formula weight: 477.592 / Formal charge: 0
Others

4fm7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0UP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4FM7
History
Create componentJun 21, 2012
Initial releaseSep 28, 2012
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 12.01Fc4cccc(N3C1(CCN(C(C)C1)Cc2ccc(O)c(OC(C)C)c2)CN(C)S3(=O)=O)c4
CACTVS 3.370CC(C)Oc1cc(CN2CC[C]3(C[CH]2C)CN(C)[S](=O)(=O)N3c4cccc(F)c4)ccc1O
OpenEye OEToolkits 1.7.6CC1CC2(CCN1Cc3ccc(c(c3)OC(C)C)O)CN(S(=O)(=O)N2c4cccc(c4)F)C

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SMILES CANONICAL

CACTVS 3.370CC(C)Oc1cc(CN2CC[C@@]3(C[C@@H]2C)CN(C)[S](=O)(=O)N3c4cccc(F)c4)ccc1O
OpenEye OEToolkits 1.7.6C[C@H]1C[C@]2(CCN1Cc3ccc(c(c3)OC(C)C)O)CN(S(=O)(=O)N2c4cccc(c4)F)C

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InChI

InChI 1.03InChI=1S/C24H32FN3O4S/c1-17(2)32-23-12-19(8-9-22(23)29)15-27-11-10-24(14-18(27)3)16-26(4)33(30,31)28(24)21-7-5-6-20(25)13-21/h5-9,12-13,17-18,29H,10-11,14-16H2,1-4H3/t18-,24+/m0/s1

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InChIKey

InChI 1.03UICGCQDWRACUBV-MHECFPHRSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-{[(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-2,2-dioxido-2-thia-1,3,8-triazaspiro[4.5]dec-8-yl]methyl}-2-(propan-2-yloxy)phenol
OpenEye OEToolkits 1.7.64-[[(6R,9S)-1-(3-fluorophenyl)-3,9-dimethyl-2,2-bis(oxidanylidene)-2$l^{6}-thia-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]-2-propan-2-yloxy-phenol

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PDB entries

Showing all 1 items

PDB-4fm7:
Crystal Structure of BACE with Compound 14g

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