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FRS : Summary
Code
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FRS
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One-letter code
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X
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Molecule name
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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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Systematic names
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Formula
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C18 H17 F3 N10 O2 S
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Formal charge
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0
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Molecular weight
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494.454 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C(\N=C1/SC(=CN1)CCNc3ncnc(Nc2ncnn2)c3)Nc4cc(oc4C(F)(F)F)C |
SMILES
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CACTVS |
3.341 |
Cc1oc(c(NC(=O)N=C2NC=C(CCNc3cc(Nc4n[nH]cn4)ncn3)S2)c1)C(F)(F)F |
SMILES
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OpenEye OEToolkits |
1.5.0 |
Cc1cc(c(o1)C(F)(F)F)NC(=O)N=C2NC=C(S2)CCNc3cc(ncn3)Nc4nc[nH]n4 |
Canonical SMILES
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CACTVS |
3.341 |
Cc1oc(c(NC(=O)N=C2NC=C(CCNc3cc(Nc4n[nH]cn4)ncn3)S2)c1)C(F)(F)F |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
Cc1cc(c(o1)C(F)(F)F)NC(=O)/N=C\2/NC=C(S2)CCNc3cc(ncn3)Nc4nc[nH]n4 |
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IUPAC InChI | InChI=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) |
IUPAC InChI key | KNTGXMNWVXZIMW-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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51 (34 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2008-06-10
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Last modified at
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2011-06-04
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Status
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Released
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Obsoleted
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Not Assigned
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