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- ChemComp-250: (2R)-2-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propane-1-sulf... -

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Basic information

EntryDatabase: PDB chemical components / ID: 250
NameName: (2R)-2-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propane-1-sulfonic acid

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Chemical information

Composition
Formula: C9H20N2O5S / Number of atoms: 37 / Formula weight: 268.331 / Formal charge: 0
Others

2r4t

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 250 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2R4T
History
Create componentSep 17, 2007
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=S(=O)(O)CC(O)CN1CCN(CCO)CC1
CACTVS 3.341OCCN1CCN(CC1)C[CH](O)C[S](O)(=O)=O
OpenEye OEToolkits 1.5.0C1CN(CCN1CCO)CC(CS(=O)(=O)O)O

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SMILES CANONICAL

CACTVS 3.341OCCN1CCN(CC1)C[C@@H](O)C[S](O)(=O)=O
OpenEye OEToolkits 1.5.0C1CN(CCN1CCO)C[C@H](CS(=O)(=O)O)O

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InChI

InChI 1.03InChI=1S/C9H20N2O5S/c12-6-5-10-1-3-11(4-2-10)7-9(13)8-17(14,15)16/h9,12-13H,1-8H2,(H,14,15,16)/t9-/m1/s1

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InChIKey

InChI 1.03GIZQLVPDAOBAFN-SECBINFHSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2R)-2-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propane-1-sulfonic acid
OpenEye OEToolkits 1.5.0(2R)-2-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propane-1-sulfonic acid

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PDB entries

Showing all 7 items

2qzs

2r4t

2r4u

3cop

3cx4

3guh

6fp4

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