Chemical Components in the PDB

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FRS : Summary

Code

FRS

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 10.04 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
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

Formula

C18 H17 F3 N10 O2 S

Formal charge

0

Molecular weight

494.454 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(\N=C1/SC(=CN1)CCNc3ncnc(Nc2ncnn2)c3)Nc4cc(oc4C(F)(F)F)C
SMILES CACTVS 3.341 Cc1oc(c(NC(=O)N=C2NC=C(CCNc3cc(Nc4n[nH]cn4)ncn3)S2)c1)C(F)(F)F
SMILES 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 CACTVS 3.341 Cc1oc(c(NC(=O)N=C2NC=C(CCNc3cc(Nc4n[nH]cn4)ncn3)S2)c1)C(F)(F)F
Canonical SMILES 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

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
FRS

wwPDB Information

Atom count

51 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-06-10

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned