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- ChemComp-FDH: 5-(6-azanyl-4-chloranyl-1-propan-2-yl-pyrazolo[3,4-d]pyrimidin-3-... -

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Basic information

EntryDatabase: PDB chemical components / ID: FDH
NameName: 5-(6-azanyl-4-chloranyl-1-propan-2-yl-pyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine

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Chemical information

Composition
Formula: C15H14ClN7O / Number of atoms: 38 / Formula weight: 343.771 / Formal charge: 0
Others

6gvh

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FDH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6GVH
History
Create componentJun 21, 2018
Initial releaseOct 2, 2019
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

CACTVS 3.385CC(C)n1nc(c2ccc3oc(N)nc3c2)c4c(Cl)nc(N)nc14
OpenEye OEToolkits 2.0.6CC(C)n1c2c(c(n1)c3ccc4c(c3)nc(o4)N)c(nc(n2)N)Cl

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SMILES CANONICAL

CACTVS 3.385CC(C)n1nc(c2ccc3oc(N)nc3c2)c4c(Cl)nc(N)nc14
OpenEye OEToolkits 2.0.6CC(C)n1c2c(c(n1)c3ccc4c(c3)nc(o4)N)c(nc(n2)N)Cl

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InChI

InChI 1.03InChI=1S/C15H14ClN7O/c1-6(2)23-13-10(12(16)20-14(17)21-13)11(22-23)7-3-4-9-8(5-7)19-15(18)24-9/h3-6H,1-2H3,(H2,18,19)(H2,17,20,21)

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InChIKey

InChI 1.03YDFGZXSSYDSJRM-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

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

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