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- ChemComp-FE5: 5-(4-azanyl-1-propan-2-yl-pyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benz... -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: FE5
NameName: 5-(4-azanyl-1-propan-2-yl-pyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine
Commentinhibitor*YM

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Chemical information

Composition
Formula: C15H15N7O / Number of atoms: 38 / Formula weight: 309.326 / Formal charge: 0
Others

6gvf

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FE5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6GVF
History
Create componentJun 21, 2018
Initial releaseOct 2, 2019
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChemicalBook / DrugBank / GtoPharmacology / HMDB / Nikkaji / PubChem / PubChem_TPharma / 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

CACTVS 3.385CC(C)n1nc(c2ccc3oc(N)nc3c2)c4c(N)ncnc14
OpenEye OEToolkits 2.0.6CC(C)n1c2c(c(n1)c3ccc4c(c3)nc(o4)N)c(ncn2)N

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SMILES CANONICAL

CACTVS 3.385CC(C)n1nc(c2ccc3oc(N)nc3c2)c4c(N)ncnc14
OpenEye OEToolkits 2.0.6CC(C)n1c2c(c(n1)c3ccc4c(c3)nc(o4)N)c(ncn2)N

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InChI

InChI 1.03InChI=1S/C15H15N7O/c1-7(2)22-14-11(13(16)18-6-19-14)12(21-22)8-3-4-10-9(5-8)20-15(17)23-10/h3-7H,1-2H3,(H2,17,20)(H2,16,18,19)

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InChIKey

InChI 1.03GYLDXIAOMVERTK-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6gvf:
Crystal structure of PI3K alpha in complex with 3-(2-Amino-benzooxazol-5-yl)-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-4-ylamine

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