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- ChemComp-HE1: 4-(2-HYDROXYPHENYLTHIO)-1-BUTENYLPHOSPHONIC ACID -

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Basic information

EntryDatabase: PDB chemical components / ID: HE1
NameName: 4-(2-hydroxyphenylthio)-1-butenylphosphonic acid

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Chemical information

Composition
Formula: C10H13O4PS / Number of atoms: 29 / Formula weight: 260.247 / Formal charge: 0
Others

1c8v

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HE1 / Ideal coordinates details: OpenEye OEToolkits / Model coordinates PDB-ID: 1C8V
History
Create componentJul 23, 1999
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Brenda / ChEMBL / DrugBank / Nikkaji / 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=P(O)(O)/C=C/CCSc1ccccc1O
CACTVS 3.341Oc1ccccc1SCCC=C[P](O)(O)=O
OpenEye OEToolkits 1.5.0c1ccc(c(c1)O)SCCC=CP(=O)(O)O

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SMILES CANONICAL

CACTVS 3.341Oc1ccccc1SCC/C=C/[P](O)(O)=O
OpenEye OEToolkits 1.5.0c1ccc(c(c1)O)SCC\C=C\P(=O)(O)O

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InChI

InChI 1.03InChI=1S/C10H13O4PS/c11-9-5-1-2-6-10(9)16-8-4-3-7-15(12,13)14/h1-3,5-7,11H,4,8H2,(H2,12,13,14)/b7-3+

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InChIKey

InChI 1.03GHNIEXOPSISMGX-XVNBXDOJSA-N

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SYSTEMATIC NAME

ACDLabs 10.04{(1E)-4-[(2-hydroxyphenyl)sulfanyl]but-1-en-1-yl}phosphonic acid
OpenEye OEToolkits 1.5.0[(E)-4-(2-hydroxyphenyl)sulfanylbut-1-enyl]phosphonic acid

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PDB entries

Showing all 2 items

PDB-1c29:
CRYSTAL STRUCTURE OF THE COMPLEX OF BACTERIAL TRYPTOPHAN SYNTHASE WITH THE TRANSITION STATE ANALOGUE INHIBITOR 4-(2-HYDROXYPHENYLTHIO)-1-BUTENYLPHOSPHONIC ACID

PDB-1c8v:
CRYSTAL STRUCTURE OF THE COMPLEX OF BACTERIAL TRYPTOPHAN SYNTHASE WITH THE TRANSITION STATE ANALOGUE INHIBITOR 4-(2-HYDROXYPHENYLTHIO)-BUTYLPHOSPHONIC ACID

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