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- ChemComp-F6M: N-[(2S)-1-[5-[2-[(4-cyanophenyl)amino]-4-(propylamino)pyrimidin-5... -

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Basic information

EntryDatabase: PDB chemical components / ID: F6M
NameName: N-[(2S)-1-[5-[2-[(4-cyanophenyl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxidanylidene-propan-2-yl]-4-(dimethylamino)-N-methyl-but-2-enamide

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Chemical information

Composition
Formula: C29H38N8O2 / Number of atoms: 77 / Formula weight: 530.664 / Formal charge: 0
Others

5x02

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: F6M / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5X02
History
Create componentJan 24, 2017
Initial releaseJan 24, 2018
External linksUniChem / ChemSpider / BindingDB / DrugBank / 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 3.385CCCNc1nc(Nc2ccc(cc2)C#N)ncc1C#CCCCNC(=O)[CH](C)N(C)C(=O)C=CCN(C)C
OpenEye OEToolkits 2.0.6CCCNc1c(cnc(n1)Nc2ccc(cc2)C#N)C#CCCCNC(=O)C(C)N(C)C(=O)C=CCN(C)C

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SMILES CANONICAL

CACTVS 3.385CCCNc1nc(Nc2ccc(cc2)C#N)ncc1C#CCCCNC(=O)[C@H](C)N(C)C(=O)\C=C\CN(C)C
OpenEye OEToolkits 2.0.6CCCNc1c(cnc(n1)Nc2ccc(cc2)C#N)C#CCCCNC(=O)[C@H](C)N(C)C(=O)C=CCN(C)C

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InChI

InChI 1.03InChI=1S/C29H38N8O2/c1-6-17-31-27-24(21-33-29(35-27)34-25-15-13-23(20-30)14-16-25)11-8-7-9-18-32-28(39)22(2)37(5)26(38)12-10-19-36(3)4/h10,12-16,21-22H,6-7,9,17-19H2,1-5H3,(H,32,39)(H2,31,33,34,35)/b12-10+/t22-/m0/s1

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InChIKey

InChI 1.03HJFSVYUFOXAVAA-YUAYGMJFSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6~{N}-[(2~{S})-1-[5-[2-[(4-cyanophenyl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxidanylidene-propan-2-yl]-4-(dimethylamino)-~{N}-methyl-but-2-enamide

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PDB entries

Showing all 1 items

PDB-5x02:
Crystal structure of the FLT3 kinase domain bound to the inhibitor FF-10101

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