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- ChemComp-C6F: 6-ethyl-3-[[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl... -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: C6F
NameName: 6-ethyl-3-[[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]amino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide
Synonyms: gilteritinib
Commentanticancer, inhibitor*YM

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Chemical information

Composition
Formula: C29H44N8O3 / Number of atoms: 84 / Formula weight: 552.711 / Formal charge: 0
Others

6jqr

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: C6F / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6JQR
History
Create componentApr 10, 2019
Initial releaseNov 20, 2019
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / ChemicalBook / DrugBank / GtoPharmacology / HMDB / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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 3.385CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(CC3)N4CCN(C)CC4)c(OC)c2)nc1NC5CCOCC5
OpenEye OEToolkits 2.0.6CCc1c(nc(c(n1)C(=O)N)Nc2ccc(c(c2)OC)N3CCC(CC3)N4CCN(CC4)C)NC5CCOCC5

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SMILES CANONICAL

CACTVS 3.385CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(CC3)N4CCN(C)CC4)c(OC)c2)nc1NC5CCOCC5
OpenEye OEToolkits 2.0.6CCc1c(nc(c(n1)C(=O)N)Nc2ccc(c(c2)OC)N3CCC(CC3)N4CCN(CC4)C)NC5CCOCC5

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InChI

InChI 1.03InChI=1S/C29H44N8O3/c1-4-23-28(31-20-9-17-40-18-10-20)34-29(26(33-23)27(30)38)32-21-5-6-24(25(19-21)39-3)37-11-7-22(8-12-37)36-15-13-35(2)14-16-36/h5-6,19-20,22H,4,7-18H2,1-3H3,(H2,30,38)(H2,31,32,34)

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InChIKey

InChI 1.03GYQYAJJFPNQOOW-UHFFFAOYSA-N

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PDB entries

Showing all 2 items

PDB-6jqr:
Crystal structure of FLT3 in complex with gilteritinib

PDB-7ab1:
Crystal structure of MerTK kinase domain in complex with Gilteritinib

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