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- ChemComp-94D: {5-[2-amino-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl}phosph... -

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Basic information

EntryDatabase: PDB chemical components / ID: 94D
NameName: {5-[2-amino-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl}phosphonic acid

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Chemical information

Composition
Formula: C11H15N2O4PS / Number of atoms: 34 / Formula weight: 302.287 / Formal charge: 0
Others

5pzu

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 94D / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5PZU
History
Create componentApr 3, 2017
Initial releaseJan 9, 2019
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 12.01c2(c1c(sc(N)n1)CC(C)C)ccc(o2)P(O)(O)=O
CACTVS 3.385CC(C)Cc1sc(N)nc1c2oc(cc2)[P](O)(O)=O
OpenEye OEToolkits 2.0.6CC(C)Cc1c(nc(s1)N)c2ccc(o2)P(=O)(O)O

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SMILES CANONICAL

CACTVS 3.385CC(C)Cc1sc(N)nc1c2oc(cc2)[P](O)(O)=O
OpenEye OEToolkits 2.0.6CC(C)Cc1c(nc(s1)N)c2ccc(o2)P(=O)(O)O

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InChI

InChI 1.03InChI=1S/C11H15N2O4PS/c1-6(2)5-8-10(13-11(12)19-8)7-3-4-9(17-7)18(14,15)16/h3-4,6H,5H2,1-2H3,(H2,12,13)(H2,14,15,16)

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InChIKey

InChI 1.03XJMYIJPPDSZOPN-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01{5-[2-amino-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl}phosphonic acid
OpenEye OEToolkits 2.0.6[5-[2-azanyl-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid

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PDB entries

Showing all 1 items

PDB-5pzu:
Human liver fructose-1,6-bisphosphatase 1 (fructose 1,6-bisphosphate 1-phosphatase, E.C.3.1.3.11) complexed with the allosteric inhibitor [5-[2-amino-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid

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