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- ChemComp-HSP: 4-(2-HYDROXYPHENYLSULFINYL)-BUTYLPHOSPHONIC ACID -

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Basic information

EntryDatabase: PDB chemical components / ID: HSP
NameName: 4-(2-hydroxyphenylsulfinyl)-butylphosphonic acid

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Chemical information

Composition
Formula: C10H15O5PS / Number of atoms: 32 / Formula weight: 278.262 / Formal charge: 0
Others

1cw2

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HSP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1CW2
History
Create componentAug 30, 1999
Modify descriptorJun 4, 2011
Modify descriptorJan 5, 2012
Modify coordinatesJan 5, 2012
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(c1ccccc1O)CCCCP(=O)(O)O
CACTVS 3.385Oc1ccccc1[S](=O)CCCC[P](O)(O)=O
OpenEye OEToolkits 1.7.5c1ccc(c(c1)O)S(=O)CCCCP(=O)(O)O

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SMILES CANONICAL

CACTVS 3.385Oc1ccccc1[S@](=O)CCCC[P](O)(O)=O
OpenEye OEToolkits 1.7.5c1ccc(c(c1)O)[S@](=O)CCCCP(=O)(O)O

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InChI

InChI 1.03InChI=1S/C10H15O5PS/c11-9-5-1-2-6-10(9)17(15)8-4-3-7-16(12,13)14/h1-2,5-6,11H,3-4,7-8H2,(H2,12,13,14)/t17-/m1/s1

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InChIKey

InChI 1.03FFIGWLBWBXCVHW-QGZVFWFLSA-N

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SYSTEMATIC NAME

ACDLabs 10.04{4-[(R)-(2-hydroxyphenyl)sulfinyl]butyl}phosphonic acid
OpenEye OEToolkits 1.5.04-[(R)-(2-hydroxyphenyl)sulfinyl]butylphosphonic acid

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PDB entries

Showing all 1 items

PDB-1cw2:
CRYSTAL STRUCTURE OF THE COMPLEX OF BACTERIAL TRYPTOPHAN SYNTHASE WITH THE TRANSITION STATE ANALOGUE INHIBITOR 4-(2-HYDROXYPHENYLSULFINYL)-BUTYLPHOSPHONIC ACID

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