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- ChemComp-XWW: N2-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-n4-(1-methylimidazol-4-... -

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Basic information

EntryDatabase: PDB chemical components / ID: XWW
NameName: N2-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-n4-(1-methylimidazol-4-yl)-6-morpholino-1,3,5-triazine-2,4-diamine

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Chemical information

Composition
Formula: C17H21FN10O / Number of atoms: 50 / Formula weight: 400.413 / Formal charge: 0
Others

4c62

Type: non-polymer / PDB classification: HETAIN / Three letter code: XWW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4C62
History
Create componentSep 17, 2013
Initial releaseJan 8, 2014
Other modificationApr 29, 2014
External linksUniChem / ChemSpider / PubChem / 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

ACDLabs 12.01Fc1cnc(nc1)C(Nc2nc(nc(n2)Nc3ncn(c3)C)N4CCOCC4)C
CACTVS 3.385C[CH](Nc1nc(Nc2cn(C)cn2)nc(n1)N3CCOCC3)c4ncc(F)cn4
OpenEye OEToolkits 1.7.6CC(c1ncc(cn1)F)Nc2nc(nc(n2)N3CCOCC3)Nc4cn(cn4)C

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SMILES CANONICAL

CACTVS 3.385C[C@H](Nc1nc(Nc2cn(C)cn2)nc(n1)N3CCOCC3)c4ncc(F)cn4
OpenEye OEToolkits 1.7.6C[C@@H](c1ncc(cn1)F)Nc2nc(nc(n2)N3CCOCC3)Nc4cn(cn4)C

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InChI

InChI 1.03InChI=1S/C17H21FN10O/c1-11(14-19-7-12(18)8-20-14)22-15-24-16(23-13-9-27(2)10-21-13)26-17(25-15)28-3-5-29-6-4-28/h7-11H,3-6H2,1-2H3,(H2,22,23,24,25,26)/t11-/m0/s1

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InChIKey

InChI 1.03TYCLYNVNWNBCRU-NSHDSACASA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-N'-(1-methyl-1H-imidazol-4-yl)-6-(morpholin-4-yl)-1,3,5-triazine-2,4-diamine
OpenEye OEToolkits 1.7.6N2-[(1S)-1-(5-fluoranylpyrimidin-2-yl)ethyl]-N4-(1-methylimidazol-4-yl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine

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PDB entries

Showing all 1 items

PDB-4c62:
Inhibitors of Jak2 Kinase domain

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