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- ChemComp-CS7: N'-[(1S,2R)-2-[(2R,4R)-4-(BENZYLOXY)PYRROLIDIN-2-YL]-1-(3,5-DIFLU... -

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Basic information

EntryDatabase: PDB chemical components / ID: CS7
NameName: N'-[(1S,2R)-2-[(2R,4R)-4-(benzyloxy)pyrrolidin-2-yl]-1-(3,5-difluorobenzyl)-2-hydroxyethyl]-5-methyl-N,N-dipropylisophthalamide

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Chemical information

Composition
Formula: C35H43F2N3O4 / Number of atoms: 87 / Formula weight: 607.73 / Formal charge: 0
Others

2qmd

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CS7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2QMD
History
Create componentJul 26, 2007
Modify descriptorJun 4, 2011
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 10.04O=C(N(CCC)CCC)c1cc(cc(c1)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C4NCC(OCc3ccccc3)C4)C
CACTVS 3.341CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[CH](Cc2cc(F)cc(F)c2)[CH](O)[CH]3C[CH](CN3)OCc4ccccc4
OpenEye OEToolkits 1.5.0CCCN(CCC)C(=O)c1cc(cc(c1)C(=O)NC(Cc2cc(cc(c2)F)F)C(C3CC(CN3)OCc4ccccc4)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](CN3)OCc4ccccc4
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](CN3)OCc4ccccc4)O)C

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InChI

InChI 1.03InChI=1S/C35H43F2N3O4/c1-4-11-40(12-5-2)35(43)27-14-23(3)13-26(18-27)34(42)39-32(17-25-15-28(36)19-29(37)16-25)33(41)31-20-30(21-38-31)44-22-24-9-7-6-8-10-24/h6-10,13-16,18-19,30-33,38,41H,4-5,11-12,17,20-22H2,1-3H3,(H,39,42)/t30-,31-,32+,33-/m1/s1

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InChIKey

InChI 1.03GZHSLBYVXGDJDF-NXVJRICRSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-2qmd:
Structure of BACE Bound to SCH722924

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