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- ChemComp-IJ6: 2-[(cyclohexylmethyl)amino]ethanesulfonic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: IJ6
NameName: 2-[(cyclohexylmethyl)amino]ethanesulfonic acid

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Chemical information

Composition
Formula: C9H19NO3S / Number of atoms: 33 / Formula weight: 221.317 / Formal charge: 0
Others

4fp2

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: IJ6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4FP2
History
Create componentJun 25, 2012
Initial releaseOct 26, 2012
External linksUniChem / ChemSpider / PubChem / SureChEMBL / 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 12.01O=S(=O)(O)CCNCC1CCCCC1
CACTVS 3.370O[S](=O)(=O)CCNCC1CCCCC1
OpenEye OEToolkits 1.7.6C1CCC(CC1)CNCCS(=O)(=O)O

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SMILES CANONICAL

CACTVS 3.370O[S](=O)(=O)CCNCC1CCCCC1
OpenEye OEToolkits 1.7.6C1CCC(CC1)CNCCS(=O)(=O)O

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InChI

InChI 1.03InChI=1S/C9H19NO3S/c11-14(12,13)7-6-10-8-9-4-2-1-3-5-9/h9-10H,1-8H2,(H,11,12,13)

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InChIKey

InChI 1.03UMTSMLKBBCGVNJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-[(cyclohexylmethyl)amino]ethanesulfonic acid
OpenEye OEToolkits 1.7.62-(cyclohexylmethylamino)ethanesulfonic acid

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PDB entries

Showing all 1 items

PDB-4fp2:
Crystal structure of the NanB sialidase from streptococcus pneumoniae in complex with 2[(Cyclohexylmethyl)ammonio]sulfonate

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