Loading
PDBj
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help

5UI

Summary
Name:1-[6-(3-propan-2-yloxyphenyl)pyridin-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
Formula:C19 H16 F3 N3 O3
Formal charge:0
Formula weight:391.344 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.71-[6-(3-propan-2-yloxyphenyl)pyridin-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C19H16F3N3O3/c1-11(2)28-13-6-3-5-12(9-13)15-7-4-8-16(24-15)25-17(19(20,21)22)14(10-23-25)18(26)27/h3-11H,1-2H3,(H,26,27)
InChIKeyInChI1.03FINLYLBWMQZNIN-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CC(C)Oc1cccc(c1)c2cccc(n2)n3ncc(C(O)=O)c3C(F)(F)F
SMILESCACTVS3.385CC(C)Oc1cccc(c1)c2cccc(n2)n3ncc(C(O)=O)c3C(F)(F)F
SMILES_CANONICALOpenEye OEToolkits2.0.7CC(C)Oc1cccc(c1)c2cccc(n2)n3c(c(cn3)C(=O)O)C(F)(F)F
SMILESOpenEye OEToolkits2.0.7CC(C)Oc1cccc(c1)c2cccc(n2)n3c(c(cn3)C(=O)O)C(F)(F)F

222415

數據於2024-07-10公開中

PDB statisticsPDBj update infoContact PDBjnumon