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- ChemComp-FRS: 1-[5-methyl-2-(trifluoromethyl)furan-3-yl]-3-[(2Z)-5-(2-{[6-(1H-1... -

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Basic information

EntryDatabase: PDB chemical components / ID: FRS
NameName: 1-[5-methyl-2-(trifluoromethyl)furan-3-yl]-3-[(2Z)-5-(2-{[6-(1H-1,2,4-triazol-3-ylamino)pyrimidin-4-yl]amino}ethyl)-1,3-thiazol-2(3H)-ylidene]urea

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Chemical information

Composition
Formula: C18H17F3N10O2S / Number of atoms: 51 / Formula weight: 494.454 / Formal charge: 0
Others

3db6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FRS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3DB6
History
Create componentJun 10, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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 10.04O=C(\N=C1/SC(=CN1)CCNc3ncnc(Nc2ncnn2)c3)Nc4cc(oc4C(F)(F)F)C
CACTVS 3.341Cc1oc(c(NC(=O)N=C2NC=C(CCNc3cc(Nc4n[nH]cn4)ncn3)S2)c1)C(F)(F)F
OpenEye OEToolkits 1.5.0Cc1cc(c(o1)C(F)(F)F)NC(=O)N=C2NC=C(S2)CCNc3cc(ncn3)Nc4nc[nH]n4

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SMILES CANONICAL

CACTVS 3.341Cc1oc(c(NC(=O)N=C2NC=C(CCNc3cc(Nc4n[nH]cn4)ncn3)S2)c1)C(F)(F)F
OpenEye OEToolkits 1.5.0Cc1cc(c(o1)C(F)(F)F)NC(=O)/N=C\2/NC=C(S2)CCNc3cc(ncn3)Nc4nc[nH]n4

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InChI

InChI 1.03InChI=1S/C18H17F3N10O2S/c1-9-4-11(14(33-9)18(19,20)21)28-16(32)30-17-23-6-10(34-17)2-3-22-12-5-13(25-7-24-12)29-15-26-8-27-31-15/h4-8H,2-3H2,1H3,(H2,23,28,30,32)(H3,22,24,25,26,27,29,31)

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InChIKey

InChI 1.03KNTGXMNWVXZIMW-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.041-[5-methyl-2-(trifluoromethyl)furan-3-yl]-3-[(2Z)-5-(2-{[6-(1H-1,2,4-triazol-3-ylamino)pyrimidin-4-yl]amino}ethyl)-1,3-thiazol-2(3H)-ylidene]urea
OpenEye OEToolkits 1.5.0(1Z)-3-[5-methyl-2-(trifluoromethyl)furan-3-yl]-1-[5-[2-[[6-(1H-1,2,4-triazol-3-ylamino)pyrimidin-4-yl]amino]ethyl]-3H-1,3-thiazol-2-ylidene]urea

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PDB entries

Showing all 1 items

PDB-3db6:
Crystal structure of an activated (Thr->Asp) Polo-like kinase 1 (Plk1) catalytic domain in complex with Compound 902

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