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- ChemComp-G93: 4-{2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-[(3S)-piperidin-3-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: G93
NameName: 4-{2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-[(3S)-piperidin-3-ylmethoxy]-1H-imidazo[4,5-c]pyridin-4-yl}-2-methylbut-3
Synonyms: GSK690693

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Chemical information

Composition
Formula: C21H27N7O3 / Number of atoms: 58 / Formula weight: 425.484 / Formal charge: 0
Others

3d0e

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: G93 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3D0E
History
Create componentMay 8, 2008
Other modificationApr 13, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsDec 19, 2016
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / ChemicalBook / CompTox / DrugBank / GtoPharmacology / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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 12.01n1onc(N)c1c2nc4c(n2CC)c(OCC3CCCNC3)cnc4C#CC(O)(C)C
CACTVS 3.370CCn1c(nc2c(ncc(OC[CH]3CCCNC3)c12)C#CC(C)(C)O)c4nonc4N
OpenEye OEToolkits 1.7.0CCn1c2c(cnc(c2nc1c3c(non3)N)C#CC(C)(C)O)OCC4CCCNC4

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SMILES CANONICAL

CACTVS 3.370CCn1c(nc2c(ncc(OC[C@H]3CCCNC3)c12)C#CC(C)(C)O)c4nonc4N
OpenEye OEToolkits 1.7.0CCn1c2c(cnc(c2nc1c3c(non3)N)C#CC(C)(C)O)OC[C@H]4CCCNC4

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InChI

InChI 1.03InChI=1S/C21H27N7O3/c1-4-28-18-15(30-12-13-6-5-9-23-10-13)11-24-14(7-8-21(2,3)29)16(18)25-20(28)17-19(22)27-31-26-17/h11,13,23,29H,4-6,9-10,12H2,1-3H3,(H2,22,27)/t13-/m0/s1

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InChIKey

InChI 1.03KGPGFQWBCSZGEL-ZDUSSCGKSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-{2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-[(3S)-piperidin-3-ylmethoxy]-1H-imidazo[4,5-c]pyridin-4-yl}-2-methylbut-3-yn-2-ol
OpenEye OEToolkits 1.7.04-[2-(4-azanyl-1,2,5-oxadiazol-3-yl)-1-ethyl-7-[[(3S)-piperidin-3-yl]methoxy]imidazo[4,5-c]pyridin-4-yl]-2-methyl-but-3-yn-2-ol

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PDB entries

Showing all 2 items

PDB-3d0e:
Crystal structure of human Akt2 in complex with GSK690693

PDB-5u94:
Crystal structure of the Mycobacterium tuberculosis PASTA kinase PknB in complex with the potential theraputic kinase inhibitor GSK690693.

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