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- ChemComp-HJF: 5-[(3S)-5,5-dimethyloxolan-3-yl]-6-methoxy-3-(2-methoxypyridin-4-... -

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Basic information

EntryDatabase: PDB chemical components / ID: HJF
NameName: 5-[(3S)-5,5-dimethyloxolan-3-yl]-6-methoxy-3-(2-methoxypyridin-4-yl)pyrazolo[1,5-a]pyrimidine

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Chemical information

Composition
Formula: C19H22N4O3 / Number of atoms: 48 / Formula weight: 354.403 / Formal charge: 0
Others

7dv6

Type: non-polymer / PDB classification: HETAIN / Three letter code: HJF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7DV6
History
Create componentJan 14, 2021
Initial releaseJun 16, 2021
External linksUniChem / ChemSpider / ChEMBL / PubChem / 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 3.385COc1cc(ccn1)c2cnn3cc(OC)c(nc23)[CH]4COC(C)(C)C4
OpenEye OEToolkits 2.0.7CC1(CC(CO1)c2c(cn3c(n2)c(cn3)c4ccnc(c4)OC)OC)C

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SMILES CANONICAL

CACTVS 3.385COc1cc(ccn1)c2cnn3cc(OC)c(nc23)[C@H]4COC(C)(C)C4
OpenEye OEToolkits 2.0.7CC1(C[C@H](CO1)c2c(cn3c(n2)c(cn3)c4ccnc(c4)OC)OC)C

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InChI

InChI 1.03InChI=1S/C19H22N4O3/c1-19(2)8-13(11-26-19)17-15(24-3)10-23-18(22-17)14(9-21-23)12-5-6-20-16(7-12)25-4/h5-7,9-10,13H,8,11H2,1-4H3/t13-/m1/s1

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InChIKey

InChI 1.03PETJVBHONPBYQW-CYBMUJFWSA-N

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PDB entries

Showing all 1 items

PDB-7dv6:
Discovery of Functionally Selective Transforming Growth Factor beta Type II Receptor (TGF-beta RII) Inhibitors as Anti-Fibrosis Agents

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