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- ChemComp-G1S: diethyl {[3-(3-{[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy}-5-[(pr... -

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Basic information

EntryDatabase: PDB chemical components / ID: G1S
NameName: diethyl {[3-(3-{[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy}-5-[(propan-2-yl)oxy]benzamido)-1H-pyrazol-1-yl]methyl}phosphonate

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Chemical information

Composition
Formula: C26H33N6O7P / Number of atoms: 73 / Formula weight: 572.55 / Formal charge: 0
Others

7t79

Type: non-polymer / PDB classification: HETAIN / Three letter code: G1S / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7T79
History
Create componentDec 15, 2021
Initial releaseMar 2, 2022
External linksUniChem / ChemSpider / 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 12.01O=C(N1CCC1)c1ncc(nc1)Oc1cc(cc(OC(C)C)c1)C(=O)Nc1ccn(CP(=O)(OCC)OCC)n1
CACTVS 3.385CCO[P](=O)(Cn1ccc(NC(=O)c2cc(OC(C)C)cc(Oc3cnc(cn3)C(=O)N4CCC4)c2)n1)OCC
OpenEye OEToolkits 2.0.7CCOP(=O)(Cn1ccc(n1)NC(=O)c2cc(cc(c2)OC(C)C)Oc3cnc(cn3)C(=O)N4CCC4)OCC

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SMILES CANONICAL

CACTVS 3.385CCO[P](=O)(Cn1ccc(NC(=O)c2cc(OC(C)C)cc(Oc3cnc(cn3)C(=O)N4CCC4)c2)n1)OCC
OpenEye OEToolkits 2.0.7CCOP(=O)(Cn1ccc(n1)NC(=O)c2cc(cc(c2)OC(C)C)Oc3cnc(cn3)C(=O)N4CCC4)OCC

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InChI

InChI 1.03InChI=1S/C26H33N6O7P/c1-5-36-40(35,37-6-2)17-32-11-8-23(30-32)29-25(33)19-12-20(38-18(3)4)14-21(13-19)39-24-16-27-22(15-28-24)26(34)31-9-7-10-31/h8,11-16,18H,5-7,9-10,17H2,1-4H3,(H,29,30,33)

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InChIKey

InChI 1.03OYUDYQMFVRHPIY-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01diethyl {[3-(3-{[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy}-5-[(propan-2-yl)oxy]benzamido)-1H-pyrazol-1-yl]methyl}phosphonate
OpenEye OEToolkits 2.0.73-[5-(azetidin-1-ylcarbonyl)pyrazin-2-yl]oxy-~{N}-[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]-5-propan-2-yloxy-benzamide

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PDB entries

Showing all 1 items

PDB-7t79:
CRYSTAL STRUCTURE OF GLUCOKINASE (HEXOKINASE 4) COMPLEXED WITH LIGAND AKA DIETHYL {[3-(3-{[5-(AZETIDINE-1-CARBON YL)PYRAZIN-2-YL]OXY}-5-(PROPAN-2-YLOXY)BENZAMIDO)-1H- PYRAZOL-1-YL]METHYL}PHOSPHONATE

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