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- ChemComp-SC7: N'-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-2-[(2R,4S)-4-ETHOXYPIPERIDIN-2... -

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Basic information

EntryDatabase: PDB chemical components / ID: SC7
NameName: N'-{(1S,2R)-1-(3,5-difluorobenzyl)-2-[(2R,4S)-4-ethoxypiperidin-2-yl]-2-hydroxyethyl}-5-methyl-N,N-dipropylisophthalamide

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Chemical information

Composition
Formula: C31H43F2N3O4 / Number of atoms: 83 / Formula weight: 559.688 / Formal charge: 0
Others

2qp8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: SC7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2QP8
History
Create componentJul 26, 2007
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / SureChEMBL / 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=C(N(CCC)CCC)c1cc(cc(c1)C)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C3NCCC(OCC)C3
CACTVS 3.341CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[CH](Cc2cc(F)cc(F)c2)[CH](O)[CH]3C[CH](CCN3)OCC
OpenEye OEToolkits 1.5.0CCCN(CCC)C(=O)c1cc(cc(c1)C(=O)NC(Cc2cc(cc(c2)F)F)C(C3CC(CCN3)OCC)O)C

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SMILES CANONICAL

CACTVS 3.341CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]3C[C@H](CCN3)OCC
OpenEye OEToolkits 1.5.0CCCN(CCC)C(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc2cc(cc(c2)F)F)[C@@H]([C@H]3C[C@H](CCN3)OCC)O)C

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InChI

InChI 1.03InChI=1S/C31H43F2N3O4/c1-5-10-36(11-6-2)31(39)23-13-20(4)12-22(17-23)30(38)35-28(16-21-14-24(32)18-25(33)15-21)29(37)27-19-26(40-7-3)8-9-34-27/h12-15,17-18,26-29,34,37H,5-11,16,19H2,1-4H3,(H,35,38)/t26-,27+,28-,29+/m0/s1

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InChIKey

InChI 1.03JWYOKBPWLVCFKU-ICYKMPLBSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N'-{(1S,2R)-1-(3,5-difluorobenzyl)-2-[(2R,4S)-4-ethoxypiperidin-2-yl]-2-hydroxyethyl}-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide
OpenEye OEToolkits 1.5.0N'-[(1R,2S)-3-(3,5-difluorophenyl)-1-[(2R,4S)-4-ethoxypiperidin-2-yl]-1-hydroxy-propan-2-yl]-5-methyl-N,N-dipropyl-benzene-1,3-dicarboxamide

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PDB entries

Showing all 1 items

PDB-2qp8:
Structure of BACE Bound to SCH734723

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