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- ChemComp-LIQ: N-{(1S)-2-({(1S,2R)-1-(3,5-DIFLUOROBENZYL)-3-[(3-ETHYLBENZYL)AMIN... -

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Basic information

EntryDatabase: PDB chemical components / ID: LIQ
NameName: N-{(1S)-2-({(1S,2R)-1-(3,5-difluorobenzyl)-3-[(3-ethylbenzyl)amino]-2-hydroxypropyl}amino)-2-oxo-1-[(pentylsulfonyl)methyl]ethyl}nicotinamide

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Chemical information

Composition
Formula: C33H42F2N4O5S / Number of atoms: 87 / Formula weight: 644.772 / Formal charge: 0
Others

2hm1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LIQ / Model coordinates PDB-ID: 2HM1
History
Create componentJul 11, 2006
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(NC(C(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNCc2cccc(c2)CC)CS(=O)(=O)CCCCC)c3cccnc3
CACTVS 3.341CCCCC[S](=O)(=O)C[CH](NC(=O)c1cccnc1)C(=O)N[CH](Cc2cc(F)cc(F)c2)[CH](O)CNCc3cccc(CC)c3
OpenEye OEToolkits 1.5.0CCCCCS(=O)(=O)CC(C(=O)NC(Cc1cc(cc(c1)F)F)C(CNCc2cccc(c2)CC)O)NC(=O)c3cccnc3

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SMILES CANONICAL

CACTVS 3.341CCCCC[S](=O)(=O)C[C@@H](NC(=O)c1cccnc1)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc3cccc(CC)c3
OpenEye OEToolkits 1.5.0CCCCCS(=O)(=O)C[C@H](C(=O)N[C@@H](Cc1cc(cc(c1)F)F)[C@@H](CNCc2cccc(c2)CC)O)NC(=O)c3cccnc3

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InChI

InChI 1.03InChI=1S/C33H42F2N4O5S/c1-3-5-6-13-45(43,44)22-30(39-32(41)26-11-8-12-36-20-26)33(42)38-29(17-25-15-27(34)18-28(35)16-25)31(40)21-37-19-24-10-7-9-23(4-2)14-24/h7-12,14-16,18,20,29-31,37,40H,3-6,13,17,19,21-22H2,1-2H3,(H,38,42)(H,39,41)/t29-,30+,31+/m0/s1

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InChIKey

InChI 1.03IOTPZWJUHSYLHJ-OJDZSJEKSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-{(1S)-2-({(1S,2R)-1-(3,5-difluorobenzyl)-3-[(3-ethylbenzyl)amino]-2-hydroxypropyl}amino)-2-oxo-1-[(pentylsulfonyl)methyl]ethyl}pyridine-3-carboxamide
OpenEye OEToolkits 1.5.0N-[(2S)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxy-butan-2-yl]amino]-1-oxo-3-pentylsulfonyl-propan-2-yl]pyridine-3-carboxamide

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PDB entries

Showing all 1 items

PDB-2hm1:
Crystal Structure of human beta-secretase (BACE) in the presence of an inhibitor (2)

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