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- ChemComp-FH0: ~{N}-[4-(4-methylpiperazin-1-yl)phenyl]-4-(2-pyridin-3-yl-6,7-dih... -

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Basic information

EntryDatabase: PDB chemical components / ID: FH0
NameName: ~{N}-[4-(4-methylpiperazin-1-yl)phenyl]-4-(2-pyridin-3-yl-6,7-dihydro-4~{H}-pyrazolo[5,1-c][1,4]oxazin-3-yl)pyrimidin-2-amine

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Chemical information

Composition
Formula: C26H28N8O / Number of atoms: 63 / Formula weight: 468.554 / Formal charge: 0
Others

7c3g

Type: non-polymer / PDB classification: HETAIN / Three letter code: FH0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7C3G
History
Create componentMay 13, 2020
Initial releaseMar 3, 2021
External linksUniChem / ChemSpider / 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 3.385CN1CCN(CC1)c2ccc(Nc3nccc(n3)c4c5COCCn5nc4c6cccnc6)cc2
OpenEye OEToolkits 2.0.7CN1CCN(CC1)c2ccc(cc2)Nc3nccc(n3)c4c5n(nc4c6cccnc6)CCOC5

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SMILES CANONICAL

CACTVS 3.385CN1CCN(CC1)c2ccc(Nc3nccc(n3)c4c5COCCn5nc4c6cccnc6)cc2
OpenEye OEToolkits 2.0.7CN1CCN(CC1)c2ccc(cc2)Nc3nccc(n3)c4c5n(nc4c6cccnc6)CCOC5

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InChI

InChI 1.03InChI=1S/C26H28N8O/c1-32-11-13-33(14-12-32)21-6-4-20(5-7-21)29-26-28-10-8-22(30-26)24-23-18-35-16-15-34(23)31-25(24)19-3-2-9-27-17-19/h2-10,17H,11-16,18H2,1H3,(H,28,29,30)

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InChIKey

InChI 1.03OCSGNUMYNBZDDW-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7c3g:
Crystal structure of human ALK2 kinase domain with R206H mutation in complex with a bicyclic pyrazole inhibitor RK-73134

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