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- ChemComp-SX3: 4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}aniline -

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Basic information

EntryDatabase: PDB chemical components / ID: SX3
NameName: 4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}aniline

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Chemical information

Composition
Formula: C14H19BrN2O / Number of atoms: 37 / Formula weight: 311.217 / Formal charge: 0
Others

3cj2

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: SX3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3CJ2
History
Create componentMar 13, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / ChEMBL / DrugBank / PubChem / SureChEMBL / 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(c1cc(Br)ccc1N)N2CC(CC(C)C2)C
CACTVS 3.341C[CH]1C[CH](C)CN(C1)C(=O)c2cc(Br)ccc2N
OpenEye OEToolkits 1.5.0CC1CC(CN(C1)C(=O)c2cc(ccc2N)Br)C

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SMILES CANONICAL

CACTVS 3.341C[C@@H]1C[C@H](C)CN(C1)C(=O)c2cc(Br)ccc2N
OpenEye OEToolkits 1.5.0C[C@@H]1C[C@@H](CN(C1)C(=O)c2cc(ccc2N)Br)C

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InChI

InChI 1.03InChI=1S/C14H19BrN2O/c1-9-5-10(2)8-17(7-9)14(18)12-6-11(15)3-4-13(12)16/h3-4,6,9-10H,5,7-8,16H2,1-2H3/t9-,10+

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InChIKey

InChI 1.03IUPOWBZLJSPZFT-AOOOYVTPSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}aniline
OpenEye OEToolkits 1.5.0(2-amino-5-bromo-phenyl)-[(3R,5S)-3,5-dimethylpiperidin-1-yl]methanone

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PDB entries

Showing all 1 items

PDB-3cj2:
Crystal structure of hepatitis c virus rna-dependent rna polymerase ns5b in complex with optimized small molecule fragments

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