Loading
PDBj
English日本語简体中文繁體中文한국어
✖
MenuPDBj@FacebookPDBj@X(formerly Twitter)PDBj@BlueSkyPDBj@YouTubewwPDB FoundationwwPDBDonate
RCSB PDBPDBeBMRBAdv. SearchSearch help
SummaryGeometryPCM/PTMRelated PDB entries

A1DI7

Summary
Name:1-(4-{(2R,3R)-1-[6-{4-[2-(3-methoxyoxetan-3-yl)-4-methylpyridin-3-yl]piperidin-1-yl}-2-(trifluoromethyl)pyrimidin-4-yl]-2-methylazetidin-3-yl}piperazin-1-yl)propan-1-one
Synonyms:AM-8719, bound form
Formula:C31 H42 F3 N7 O3
Formal charge:0
Formula weight:617.705 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs14.521-(4-{(2R,3R)-1-[6-{4-[2-(3-methoxyoxetan-3-yl)-4-methylpyridin-3-yl]piperidin-1-yl}-2-(trifluoromethyl)pyrimidin-4-yl]-2-methylazetidin-3-yl}piperazin-1-yl)propan-1-one
OpenEye OEToolkits3.1.0.01-[4-[(2~{R},3~{R})-1-[6-[4-[2-(3-methoxyoxetan-3-yl)-4-methyl-pyridin-3-yl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-2-methyl-azetidin-3-yl]piperazin-1-yl]propan-1-one

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52COC1(COC1)c1nccc(C)c1C1CCN(CC1)c1cc(nc(n1)C(F)(F)F)N1CC(N2CCN(CC2)C(=O)CC)C1C
InChIInChI1.06InChI=1S/C31H42F3N7O3/c1-5-26(42)40-14-12-38(13-15-40)23-17-41(21(23)3)25-16-24(36-29(37-25)31(32,33)34)39-10-7-22(8-11-39)27-20(2)6-9-35-28(27)30(43-4)18-44-19-30/h6,9,16,21-23H,5,7-8,10-15,17-19H2,1-4H3/t21-,23-/m1/s1
InChIKeyInChI1.06VKHKDCAORBYSMD-FYYLOGMGSA-N
SMILES_CANONICALCACTVS3.385CCC(=O)N1CCN(CC1)[C@@H]2CN([C@@H]2C)c3cc(nc(n3)C(F)(F)F)N4CCC(CC4)c5c(C)ccnc5C6(COC6)OC
SMILESCACTVS3.385CCC(=O)N1CCN(CC1)[CH]2CN([CH]2C)c3cc(nc(n3)C(F)(F)F)N4CCC(CC4)c5c(C)ccnc5C6(COC6)OC
SMILES_CANONICALOpenEye OEToolkits3.1.0.0CCC(=O)N1CCN(CC1)[C@@H]2CN([C@@H]2C)c3cc(nc(n3)C(F)(F)F)N4CCC(CC4)c5c(ccnc5C6(COC6)OC)C
SMILESOpenEye OEToolkits3.1.0.0CCC(=O)N1CCN(CC1)C2CN(C2C)c3cc(nc(n3)C(F)(F)F)N4CCC(CC4)c5c(ccnc5C6(COC6)OC)C

258009

PDB entries from 2026-08-12

PDB statisticsPDBj update infoContact PDBjnumon