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- ChemComp-F1K: (2S)-4-(4-fluorobenzyl)-N-(3-sulfanylpropyl)piperazine-2-carboxamide -

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Basic information

EntryDatabase: PDB chemical components / ID: F1K
NameName: (2S)-4-(4-fluorobenzyl)-N-(3-sulfanylpropyl)piperazine-2-carboxamide
Synonyms: 4-(4-fluoro-benzyl)-piperazine-2-carboxylic acid(3-mercapto-propyl)-amide

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Chemical information

Composition
Formula: C15H22FN3OS / Number of atoms: 43 / Formula weight: 311.418 / Formal charge: 0
Others

2zjk

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: F1K / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2ZJK
History
Create componentMar 25, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / DrugBank / 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 10.04Fc1ccc(cc1)CN2CC(NCC2)C(=O)NCCCS
CACTVS 3.341Fc1ccc(CN2CCN[CH](C2)C(=O)NCCCS)cc1
OpenEye OEToolkits 1.5.0c1cc(ccc1CN2CCNC(C2)C(=O)NCCCS)F

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C15H22FN3OS/c16-13-4-2-12(3-5-13)10-19-8-7-17-14(11-19)15(20)18-6-1-9-21/h2-5,14,17,21H,1,6-11H2,(H,18,20)/t14-/m0/s1

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InChIKey

InChI 1.03OYTFYWWLBPDTNS-AWEZNQCLSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2S)-4-(4-fluorobenzyl)-N-(3-sulfanylpropyl)piperazine-2-carboxamide
OpenEye OEToolkits 1.5.0(2S,4R)-4-[(4-fluorophenyl)methyl]-N-(3-sulfanylpropyl)piperazine-2-carboxamide

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PDB entries

Showing all 1 items

PDB-2zjk:
Crystal structure of the human BACE1 catalytic domain in complex with 4-(4-fluoro-benzyl)-piperazine-2-carboxylic acid(3-mercapto-propyl)-amide

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