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- ChemComp-0GT: (3R,4S,5S)-3-[(3-tert-butylbenzyl)amino]-5-{[3-(2,2-difluoroethyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0GT
NameName: (3R,4S,5S)-3-[(3-tert-butylbenzyl)amino]-5-{[3-(2,2-difluoroethyl)-1H-indol-5-yl]methyl}tetrahydro-2H-thiopyran-4-ol 1,1-dioxide

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Chemical information

Composition
Formula: C27H34F2N2O3S / Number of atoms: 69 / Formula weight: 504.632 / Formal charge: 0
Others

3vg1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0GT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3VG1
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(C)(C)C)C2)Cc4ccc3ncc(c3c4)CC(F)F
CACTVS 3.370CC(C)(C)c1cccc(CN[CH]2C[S](=O)(=O)C[CH](Cc3ccc4[nH]cc(CC(F)F)c4c3)[CH]2O)c1
OpenEye OEToolkits 1.7.6CC(C)(C)c1cccc(c1)CNC2CS(=O)(=O)CC(C2O)Cc3ccc4c(c3)c(c[nH]4)CC(F)F

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SMILES CANONICAL

CACTVS 3.370CC(C)(C)c1cccc(CN[C@H]2C[S](=O)(=O)C[C@@H](Cc3ccc4[nH]cc(CC(F)F)c4c3)[C@@H]2O)c1
OpenEye OEToolkits 1.7.6CC(C)(C)c1cccc(c1)CN[C@H]2CS(=O)(=O)C[C@H]([C@@H]2O)Cc3ccc4c(c3)c(c[nH]4)CC(F)F

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InChI

InChI 1.03InChI=1S/C27H34F2N2O3S/c1-27(2,3)21-6-4-5-18(10-21)13-30-24-16-35(33,34)15-20(26(24)32)9-17-7-8-23-22(11-17)19(14-31-23)12-25(28)29/h4-8,10-11,14,20,24-26,30-32H,9,12-13,15-16H2,1-3H3/t20-,24+,26+/m1/s1

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InChIKey

InChI 1.03OOZZVYSXZBAROL-PSUQPPDWSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3R,4S,5S)-3-[(3-tert-butylbenzyl)amino]-5-{[3-(2,2-difluoroethyl)-1H-indol-5-yl]methyl}tetrahydro-2H-thiopyran-4-ol 1,1-dioxide
OpenEye OEToolkits 1.7.6(3S,4S,5R)-3-[[3-[2,2-bis(fluoranyl)ethyl]-1H-indol-5-yl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-bis(oxidanylidene)thian-4-ol

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PDB entries

Showing all 2 items

PDB-3vg1:
Crystal Structure of Human Beta Secretase in Complex with NVP-BUR436, derived from a soaking experiment

PDB-4d83:
Crystal Structure of Human Beta Secretase in Complex with NVP-BUR436, derived from a co-crystallization experiment

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