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- ChemComp-06A: 1-cyclopentyl-6-[[(2R)-1-(6-fluoranyl-2-azaspiro[3.3]heptan-2-yl)... -

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Basic information

EntryDatabase: PDB chemical components / ID: 06A
NameName: 1-cyclopentyl-6-[[(2R)-1-(6-fluoranyl-2-azaspiro[3.3]heptan-2-yl)-1-oxidanylidene-propan-2-yl]amino]-5H-pyrazolo[3,4-d]pyrimidin-4-one

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Chemical information

Composition
Formula: C19H25FN6O2 / Number of atoms: 53 / Formula weight: 388.439 / Formal charge: 0
Others

7f0i

Type: non-polymer / PDB classification: HETAIN / Three letter code: 06A / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7F0I
History
Create componentJun 7, 2021
Initial releaseApr 13, 2022
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 3.385C[CH](NC1=Nc2n(ncc2C(=O)N1)C3CCCC3)C(=O)N4CC5(CC(F)C5)C4
OpenEye OEToolkits 2.0.7CC(C(=O)N1CC2(C1)CC(C2)F)NC3=Nc4c(cnn4C5CCCC5)C(=O)N3

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SMILES CANONICAL

CACTVS 3.385C[C@@H](NC1=Nc2n(ncc2C(=O)N1)C3CCCC3)C(=O)N4CC5(CC(F)C5)C4
OpenEye OEToolkits 2.0.7C[C@H](C(=O)N1CC2(C1)CC(C2)F)NC3=Nc4c(cnn4C5CCCC5)C(=O)N3

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InChI

InChI 1.03InChI=1S/C19H25FN6O2/c1-11(17(28)25-9-19(10-25)6-12(20)7-19)22-18-23-15-14(16(27)24-18)8-21-26(15)13-4-2-3-5-13/h8,11-13H,2-7,9-10H2,1H3,(H2,22,23,24,27)/t11-/m1/s1

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InChIKey

InChI 1.03GJXGHHNPNGRGBH-LLVKDONJSA-N

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PDB entries

Showing all 1 items

PDB-7f0i:
phosphodiesterase-9A in complex with inhibitor 4b

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