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

HMW

Summary
Name:3-[[4-imidazol-1-yl-6-[(3~{R})-3-oxidanylpyrrolidin-1-yl]-1,3,5-triazin-2-yl]amino]-4-methyl-~{N}-[3-(trifluoromethyl)phenyl]benzamide
Formula:C25 H23 F3 N8 O2
Formal charge:0
Formula weight:524.498 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.63-[[4-imidazol-1-yl-6-[(3~{R})-3-oxidanylpyrrolidin-1-yl]-1,3,5-triazin-2-yl]amino]-4-methyl-~{N}-[3-(trifluoromethyl)phenyl]benzamide

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C25H23F3N8O2/c1-15-5-6-16(21(38)30-18-4-2-3-17(12-18)25(26,27)28)11-20(15)31-22-32-23(35-9-7-19(37)13-35)34-24(33-22)36-10-8-29-14-36/h2-6,8,10-12,14,19,37H,7,9,13H2,1H3,(H,30,38)(H,31,32,33,34)/t19-/m1/s1
InChIKeyInChI1.03IOGRLXUUAIVKHX-LJQANCHMSA-N
SMILES_CANONICALCACTVS3.385Cc1ccc(cc1Nc2nc(nc(n2)n3ccnc3)N4CC[C@@H](O)C4)C(=O)Nc5cccc(c5)C(F)(F)F
SMILESCACTVS3.385Cc1ccc(cc1Nc2nc(nc(n2)n3ccnc3)N4CC[CH](O)C4)C(=O)Nc5cccc(c5)C(F)(F)F
SMILES_CANONICALOpenEye OEToolkits2.0.6Cc1ccc(cc1Nc2nc(nc(n2)N3CC[C@H](C3)O)n4ccnc4)C(=O)Nc5cccc(c5)C(F)(F)F
SMILESOpenEye OEToolkits2.0.6Cc1ccc(cc1Nc2nc(nc(n2)N3CCC(C3)O)n4ccnc4)C(=O)Nc5cccc(c5)C(F)(F)F

217705

PDB entries from 2024-03-27

PDB statisticsPDBj update infoContact PDBjnumon