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- ChemComp-093: N-(5-(4-CHLORO-3-(2-HYDROXY-ETHYLSULFAMOYL)- PHENYLTHIAZOLE-2-YL)... -

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Basic information

EntryDatabase: PDB chemical components / ID: 093
NameName: N-(5-(4-chloro-3-(2-hydroxy-ethylsulfamoyl)- phenylthiazole-2-yl)-acetamide
Synonyms: PIK-93; N-[(2Z)-5-(4-CHLORO-3-{[(2-HYDROXYETHYL)AMINO]SULFONYL}PHENYL)-4-METHYL-1,3-THIAZOL-2(3H)-YLIDENE]ACETAMIDE

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Chemical information

Composition
Formula: C14H16ClN3O4S2 / Number of atoms: 40 / Formula weight: 389.878 / Formal charge: 0
Others

2chz

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 93 / Model coordinates PDB-ID: 2CHZ
History
Create componentMar 16, 2006
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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=C(\N=C1/SC(=C(N1)C)c2ccc(Cl)c(c2)S(=O)(=O)NCCO)C
CACTVS 3.341CC(=O)N=C1NC(=C(S1)c2ccc(Cl)c(c2)[S](=O)(=O)NCCO)C
OpenEye OEToolkits 1.5.0CC1=C(SC(=NC(=O)C)N1)c2ccc(c(c2)S(=O)(=O)NCCO)Cl

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SMILES CANONICAL

CACTVS 3.341CC(=O)N=C1NC(=C(S1)c2ccc(Cl)c(c2)[S](=O)(=O)NCCO)C
OpenEye OEToolkits 1.5.0CC1=C(SC(=NC(=O)C)N1)c2ccc(c(c2)S(=O)(=O)NCCO)Cl

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InChI

InChI 1.03InChI=1S/C14H16ClN3O4S2/c1-8-13(23-14(17-8)18-9(2)20)10-3-4-11(15)12(7-10)24(21,22)16-5-6-19/h3-4,7,16,19H,5-6H2,1-2H3,(H,17,18,20)

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InChIKey

InChI 1.03JFVNFXCESCXMBC-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-[(2Z)-5-{4-chloro-3-[(2-hydroxyethyl)sulfamoyl]phenyl}-4-methyl-1,3-thiazol-2(3H)-ylidene]acetamide
OpenEye OEToolkits 1.5.0N-[5-[4-chloro-3-(2-hydroxyethylsulfamoyl)phenyl]-4-methyl-3H-1,3-thiazol-2-ylidene]ethanamide

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PDB entries

Showing all 4 items

PDB-2chz:
A pharmacological map of the PI3-K family defines a role for p110alpha in signaling: The structure of complex of phosphoinositide 3-kinase gamma with inhibitor PIK-93

PDB-2x6j:
THE CRYSTAL STRUCTURE OF THE DROSOPHILA CLASS III PI3-KINASE VPS34 IN COMPLEX WITH PIK-93

PDB-4d0l:
Phosphatidylinositol 4-kinase III beta-PIK93 in a complex with Rab11a- GTP gammaS

PDB-4d0m:
Phosphatidylinositol 4-kinase III beta in a complex with Rab11a-GTP- gamma-S and the Rab-binding domain of FIP3

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