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- ChemComp-0GS: (3S,4S,5R)-3-(4-amino-3-bromo-5-fluorobenzyl)-5-{[3-(1,1-difluoro... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0GS
NameName: (3S,4S,5R)-3-(4-amino-3-bromo-5-fluorobenzyl)-5-{[3-(1,1-difluoroethyl)benzyl]amino}tetrahydro-2H-thiopyran-4-ol 1,1-dioxide

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Chemical information

Composition
Formula: C21H24BrF3N2O3S / Number of atoms: 55 / Formula weight: 521.391 / Formal charge: 0
Others

3vf3

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0GS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3VF3
History
Create componentJan 11, 2012
Initial releaseNov 16, 2012
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 12.01O=S2(=O)CC(C(O)C(NCc1cccc(c1)C(F)(F)C)C2)Cc3cc(F)c(N)c(Br)c3
CACTVS 3.370CC(F)(F)c1cccc(CN[CH]2C[S](=O)(=O)C[CH](Cc3cc(F)c(N)c(Br)c3)[CH]2O)c1
OpenEye OEToolkits 1.7.6CC(c1cccc(c1)CNC2CS(=O)(=O)CC(C2O)Cc3cc(c(c(c3)Br)N)F)(F)F

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SMILES CANONICAL

CACTVS 3.370CC(F)(F)c1cccc(CN[C@H]2C[S](=O)(=O)C[C@@H](Cc3cc(F)c(N)c(Br)c3)[C@@H]2O)c1
OpenEye OEToolkits 1.7.6CC(c1cccc(c1)CN[C@H]2CS(=O)(=O)C[C@H]([C@@H]2O)Cc3cc(c(c(c3)Br)N)F)(F)F

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InChI

InChI 1.03InChI=1S/C21H24BrF3N2O3S/c1-21(24,25)15-4-2-3-12(6-15)9-27-18-11-31(29,30)10-14(20(18)28)5-13-7-16(22)19(26)17(23)8-13/h2-4,6-8,14,18,20,27-28H,5,9-11,26H2,1H3/t14-,18+,20+/m1/s1

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InChIKey

InChI 1.03QBRKIXCNLLQOPH-WNYOCNMUSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3S,4S,5R)-3-(4-amino-3-bromo-5-fluorobenzyl)-5-{[3-(1,1-difluoroethyl)benzyl]amino}tetrahydro-2H-thiopyran-4-ol 1,1-dioxide
OpenEye OEToolkits 1.7.6(3S,4S,5R)-3-[(4-azanyl-3-bromanyl-5-fluoranyl-phenyl)methyl]-5-[[3-[1,1-bis(fluoranyl)ethyl]phenyl]methylamino]-1,1-bis(oxidanylidene)thian-4-ol

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PDB entries

Showing all 1 items

PDB-3vf3:
Crystal Structure of Human Beta Secretase in Complex with NVP-BQQ711

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