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- ChemComp-G2T: diethyl {[2-(3-[4-(methanesulfonyl)phenoxy]-5-{[(2S)-1-methoxypro... -

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Basic information

EntryDatabase: PDB chemical components / ID: G2T
NameName: diethyl {[2-(3-[4-(methanesulfonyl)phenoxy]-5-{[(2S)-1-methoxypropan-2-yl]oxy}benzamido)-1,3-thiazol-4-yl]methyl}phosphonate

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Chemical information

Composition
Formula: C26H33N2O9PS2 / Number of atoms: 73 / Formula weight: 612.652 / Formal charge: 0
Others

7t78

Type: non-polymer / PDB classification: HETAIN / Three letter code: G2T / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7T78
History
Create componentDec 15, 2021
Initial releaseMar 2, 2022
External linksUniChem / ChemSpider / ChEMBL / PubChem / PubChem_TPharma / 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 12.01O=C(Nc1nc(CP(=O)(OCC)OCC)cs1)c1cc(Oc2ccc(cc2)S(C)(=O)=O)cc(OC(C)COC)c1
CACTVS 3.385CCO[P](=O)(Cc1csc(NC(=O)c2cc(O[CH](C)COC)cc(Oc3ccc(cc3)[S](C)(=O)=O)c2)n1)OCC
OpenEye OEToolkits 2.0.7CCOP(=O)(Cc1csc(n1)NC(=O)c2cc(cc(c2)OC(C)COC)Oc3ccc(cc3)S(=O)(=O)C)OCC

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SMILES CANONICAL

CACTVS 3.385CCO[P](=O)(Cc1csc(NC(=O)c2cc(O[C@@H](C)COC)cc(Oc3ccc(cc3)[S](C)(=O)=O)c2)n1)OCC
OpenEye OEToolkits 2.0.7CCOP(=O)(Cc1csc(n1)NC(=O)c2cc(cc(c2)O[C@@H](C)COC)Oc3ccc(cc3)S(=O)(=O)C)OCC

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InChI

InChI 1.03InChI=1S/C26H33N2O9PS2/c1-6-34-38(30,35-7-2)16-20-17-39-26(27-20)28-25(29)19-12-22(36-18(3)15-33-4)14-23(13-19)37-21-8-10-24(11-9-21)40(5,31)32/h8-14,17-18H,6-7,15-16H2,1-5H3,(H,27,28,29)/t18-/m0/s1

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InChIKey

InChI 1.03OQUMCVQSAWPKMT-SFHVURJKSA-N

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SYSTEMATIC NAME

ACDLabs 12.01diethyl {[2-(3-[4-(methanesulfonyl)phenoxy]-5-{[(2S)-1-methoxypropan-2-yl]oxy}benzamido)-1,3-thiazol-4-yl]methyl}phosphonate
OpenEye OEToolkits 2.0.7~{N}-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-[(2~{S})-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide

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PDB entries

Showing all 1 items

PDB-7t78:
CRYSTAL STRUCTURE OF GLUCOKINASE (HEXOKINASE 4) COMPLEXED WITH LIGAND DIETHYL ({2-[3-(4-METHANESULFONYLPHENO XY)-5-{[(2S)-1-METHOXYPROPAN-2-YL]OXY}BENZAMIDO]-1,3-THIAZ OL-4-YL}METHYL)PHOSPHONATE

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