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- ChemComp-C44: N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(1S)-1,2,3,4-tetrahydronaphthale... -

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Basic information

EntryDatabase: PDB chemical components / ID: C44
NameName: N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-ylamino]propyl}-3-(1,1-dioxido-1,2-thiazinan-2-yl)-5-(ethylamino)benzamide

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Chemical information

Composition
Formula: C33H42N4O4S / Number of atoms: 84 / Formula weight: 590.776 / Formal charge: 0
Others

2vij

Type: non-polymer / Three letter code: C44 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2VIJ
History
Create componentDec 4, 2007
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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 10.04O=S5(=O)N(c4cc(C(=O)NC(Cc1ccccc1)C(O)CNC3c2ccccc2CCC3)cc(NCC)c4)CCCC5
CACTVS 3.341CCNc1cc(cc(c1)C(=O)N[CH](Cc2ccccc2)[CH](O)CN[CH]3CCCc4ccccc34)N5CCCC[S]5(=O)=O
OpenEye OEToolkits 1.5.0CCNc1cc(cc(c1)N2CCCCS2(=O)=O)C(=O)NC(Cc3ccccc3)C(CNC4CCCc5c4cccc5)O

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SMILES CANONICAL

CACTVS 3.341CCNc1cc(cc(c1)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN[C@H]3CCCc4ccccc34)N5CCCC[S]5(=O)=O
OpenEye OEToolkits 1.5.0CCNc1cc(cc(c1)[N@@]2CCCCS2(=O)=O)C(=O)N[C@@H](Cc3ccccc3)[C@@H](CN[C@H]4CCCc5c4cccc5)O

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InChI

InChI 1.03InChI=1S/C33H42N4O4S/c1-2-34-27-20-26(21-28(22-27)37-17-8-9-18-42(37,40)41)33(39)36-31(19-24-11-4-3-5-12-24)32(38)23-35-30-16-10-14-25-13-6-7-15-29(25)30/h3-7,11-13,15,20-22,30-32,34-35,38H,2,8-10,14,16-19,23H2,1H3,(H,36,39)/t30-,31-,32+/m0/s1

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InChIKey

InChI 1.03OAOKRIOFVOASEG-OWHBQTKESA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-ylamino]propyl}-3-(1,1-dioxido-1,2-thiazinan-2-yl)-5-(ethylamino)benzamide
OpenEye OEToolkits 1.5.03-[(2S)-1,1-dioxo-1,2-thiazinan-2-yl]-5-ethylamino-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]benzamide

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PDB entries

Showing all 1 items

PDB-2vij:
Human BACE-1 in complex with 3-(1,1-dioxidotetrahydro-2H-1,2-thiazin- 2-yl)-5-(ethylamino)-N-((1S,2R)-2-hydroxy-1-(phenylmethyl)-3-(1,2,3,4- tetrahydro-1-naphthalenylamino)propyl)benzamide

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