Loading
PDBj
English日本語简体中文繁體中文한국어
✖
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help
SummaryGeometryRelated PDB entries

417

Summary
Name:(1S,2R,5S)-5-[3-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]TRIAZOLO[4,3-A]PYRAZIN-7(8H)-YL]-2-(2,4,5-TRIFLUOROPHENYL)CYCLOHEXANAMINE
Formula:C18 H19 F6 N5
Formal charge:0
Formula weight:419.367 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04(1S,2R,5S)-5-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-2-(2,4,5-trifluorophenyl)cyclohexanamine
OpenEye OEToolkits1.5.0(1S,2R,5S)-5-[(7R)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c]pyrazin-7-yl]-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04Fc1cc(c(F)cc1F)C4CCC(N3Cc2nnc(n2CC3)C(F)(F)F)CC4N
SMILES_CANONICALCACTVS3.341N[C@H]1C[C@H](CC[C@@H]1c2cc(F)c(F)cc2F)N3CCn4c(C3)nnc4C(F)(F)F
SMILESCACTVS3.341N[CH]1C[CH](CC[CH]1c2cc(F)c(F)cc2F)N3CCn4c(C3)nnc4C(F)(F)F
SMILES_CANONICALOpenEye OEToolkits1.5.0c1c(c(cc(c1F)F)F)[C@H]2CC[C@@H](C[C@@H]2N)[N@@]3CCn4c(nnc4C(F)(F)F)C3
SMILESOpenEye OEToolkits1.5.0c1c(c(cc(c1F)F)F)C2CCC(CC2N)N3CCn4c(nnc4C(F)(F)F)C3
InChIInChI1.03InChI=1S/C18H19F6N5/c19-12-7-14(21)13(20)6-11(12)10-2-1-9(5-15(10)25)28-3-4-29-16(8-28)26-27-17(29)18(22,23)24/h6-7,9-10,15H,1-5,8,25H2/t9-,10+,15-/m0/s1
InChIKeyInChI1.03CNKRZILQBKJWDS-WMFXKJRFSA-N

222624

數據於2024-07-17公開中

PDB statisticsPDBj update infoContact PDBjnumon