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- ChemComp-F1J: (2S)-4-(4-fluorobenzyl)-N-(2-sulfanylethyl)piperazine-2-carboxamide -

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Basic information

EntryDatabase: PDB chemical components / ID: F1J
NameName: (2S)-4-(4-fluorobenzyl)-N-(2-sulfanylethyl)piperazine-2-carboxamide
Synonyms: 4-(4-fluoro-benzyl)-piperazine-2-carboxylic acid(2-mercapto-ethyl)-amide

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Chemical information

Composition
Formula: C14H20FN3OS / Number of atoms: 40 / Formula weight: 297.392 / Formal charge: 0
Others

2zjj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: F1J / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2ZJJ
History
Create componentMar 19, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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 10.04Fc1ccc(cc1)CN2CC(NCC2)C(=O)NCCS
CACTVS 3.341Fc1ccc(CN2CCN[CH](C2)C(=O)NCCS)cc1
OpenEye OEToolkits 1.5.0c1cc(ccc1CN2CCNC(C2)C(=O)NCCS)F

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SMILES CANONICAL

CACTVS 3.341Fc1ccc(CN2CCN[C@@H](C2)C(=O)NCCS)cc1
OpenEye OEToolkits 1.5.0c1cc(ccc1C[N@@]2CCN[C@@H](C2)C(=O)NCCS)F

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InChI

InChI 1.03InChI=1S/C14H20FN3OS/c15-12-3-1-11(2-4-12)9-18-7-5-16-13(10-18)14(19)17-6-8-20/h1-4,13,16,20H,5-10H2,(H,17,19)/t13-/m0/s1

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InChIKey

InChI 1.03CEXXKSSFAKABEN-ZDUSSCGKSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2S)-4-(4-fluorobenzyl)-N-(2-sulfanylethyl)piperazine-2-carboxamide
OpenEye OEToolkits 1.5.0(2S,4R)-4-[(4-fluorophenyl)methyl]-N-(2-sulfanylethyl)piperazine-2-carboxamide

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PDB entries

Showing all 1 items

PDB-2zjj:
Crystal structure of the human BACE1 catalytic domain in complex with 4-(4-fluoro-benzyl)-piperazine-2-carboxylic acid (2-mercapto-ethyl)-amide

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