data_M05
# 
_chem_comp.id                                    M05 
_chem_comp.name                                  4-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-aminium 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             ? 
_chem_comp.formula                               "C18 H21 Cl N5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2008-02-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        342.846 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     M05 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2VO7 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
M05 N1   N1   N  0 1 N N N -6.809  -8.394  -8.200  -6.809  -8.394  -8.200  N1   M05 1  
M05 C8   C8   C  0 1 N N N -8.030  -8.805  -7.494  -8.030  -8.805  -7.494  C8   M05 2  
M05 C4   C4   C  0 1 N N N -10.216 -7.185  -9.193  -10.216 -7.185  -9.193  C4   M05 3  
M05 C5   C5   C  0 1 N N N -9.383  -8.408  -9.639  -9.383  -8.408  -9.639  C5   M05 4  
M05 N6   N6   N  1 1 N N N -10.073 -9.203  -10.713 -10.073 -9.203  -10.713 N6   M05 5  
M05 C2   C2   C  0 1 N N N -7.124  -7.329  -9.157  -7.124  -7.329  -9.157  C2   M05 6  
M05 C9   C9   C  0 1 Y N N -11.523 -7.460  -8.496  -11.523 -7.460  -8.496  C9   M05 7  
M05 C10  C10  C  0 1 Y N N -12.554 -8.138  -9.148  -12.554 -8.138  -9.148  C10  M05 8  
M05 C11  C11  C  0 1 Y N N -13.751 -8.372  -8.503  -13.751 -8.372  -8.503  C11  M05 9  
M05 C12  C12  C  0 1 Y N N -13.942 -7.913  -7.209  -13.942 -7.913  -7.209  C12  M05 10 
M05 CL1  CL1  CL 0 0 N N N -15.451 -8.197  -6.402  -15.451 -8.197  -6.402  CL1  M05 11 
M05 C14  C14  C  0 1 Y N N -12.928 -7.223  -6.561  -12.928 -7.223  -6.561  C14  M05 12 
M05 C15  C15  C  0 1 Y N N -11.729 -6.994  -7.201  -11.729 -6.994  -7.201  C15  M05 13 
M05 C16  C16  C  0 1 Y N N -5.636  -9.177  -8.330  -5.636  -9.177  -8.330  C16  M05 14 
M05 N17  N17  N  0 1 Y N N -5.704  -10.463 -7.920  -5.704  -10.463 -7.920  N17  M05 15 
M05 C18  C18  C  0 1 Y N N -4.602  -11.218 -8.032  -4.602  -11.218 -8.032  C18  M05 16 
M05 N19  N19  N  0 1 Y N N -3.390  -10.870 -8.469  -3.390  -10.870 -8.469  N19  M05 17 
M05 C20  C20  C  0 1 Y N N -3.346  -9.569  -8.844  -3.346  -9.569  -8.844  C20  M05 18 
M05 N21  N21  N  0 1 Y N N -2.258  -8.892  -9.322  -2.258  -8.892  -9.322  N21  M05 19 
M05 C22  C22  C  0 1 Y N N -2.608  -7.606  -9.571  -2.608  -7.606  -9.571  C22  M05 20 
M05 C23  C23  C  0 1 Y N N -3.928  -7.441  -9.250  -3.928  -7.441  -9.250  C23  M05 21 
M05 C3   C3   C  0 1 N N N -9.058  -9.356  -8.471  -9.058  -9.356  -8.471  C3   M05 22 
M05 C17  C17  C  0 1 N N N -8.071  -7.859  -10.218 -8.071  -7.859  -10.218 C17  M05 23 
M05 C24  C24  C  0 1 Y N N -4.410  -8.671  -8.789  -4.410  -8.671  -8.789  C24  M05 24 
M05 H8C1 1H8C H  0 0 N N N -7.776  -9.586  -6.762  -7.776  -9.586  -6.762  H8C1 M05 25 
M05 H8C2 2H8C H  0 0 N N N -8.458  -7.927  -6.987  -8.458  -7.927  -6.988  H8C2 M05 26 
M05 H2C1 1H2C H  0 0 N N N -7.601  -6.491  -8.627  -7.601  -6.491  -8.627  H2C1 M05 27 
M05 H2C2 2H2C H  0 0 N N N -6.196  -6.983  -9.636  -6.196  -6.983  -9.636  H2C2 M05 28 
M05 H3C1 1H3C H  0 0 N N N -8.659  -10.290 -8.893  -8.659  -10.290 -8.893  H3C1 M05 29 
M05 H3C2 2H3C H  0 0 N N N -9.991  -9.501  -7.907  -9.991  -9.501  -7.907  H3C2 M05 30 
M05 H4C1 1H4C H  0 0 N N N -9.593  -6.610  -8.492  -9.593  -6.610  -8.492  H4C1 M05 31 
M05 H4C2 2H4C H  0 0 N N N -10.489 -6.667  -10.124 -10.489 -6.667  -10.124 H4C2 M05 32 
M05 H6N1 1H6N H  0 0 N N N -10.226 -8.622  -11.512 -10.226 -8.622  -11.512 H6N1 M05 33 
M05 H6N2 2H6N H  0 0 N N N -9.500  -9.981  -10.972 -9.500  -9.981  -10.972 H6N2 M05 34 
M05 H171 1H17 H  0 0 N N N -7.564  -8.674  -10.756 -7.564  -8.674  -10.756 H171 M05 35 
M05 H172 2H17 H  0 0 N N N -8.330  -7.018  -10.878 -8.330  -7.018  -10.878 H172 M05 36 
M05 H10  H10  H  0 1 N N N -12.414 -8.481  -10.162 -12.414 -8.481  -10.162 H10  M05 37 
M05 H15  H15  H  0 1 N N N -10.945 -6.450  -6.695  -10.945 -6.450  -6.695  H15  M05 38 
M05 H11  H11  H  0 1 N N N -14.539 -8.913  -9.006  -14.539 -8.913  -9.006  H11  M05 39 
M05 H14  H14  H  0 1 N N N -13.078 -6.865  -5.553  -13.078 -6.865  -5.553  H14  M05 40 
M05 H18  H18  H  0 1 N N N -4.710  -12.248 -7.727  -4.710  -12.248 -7.727  H18  M05 41 
M05 H21  H21  H  0 1 N N N -1.349  -9.283  -9.465  -1.349  -9.283  -9.465  H21  M05 42 
M05 H22  H22  H  0 1 N N N -1.954  -6.839  -9.958  -1.954  -6.839  -9.958  H22  M05 43 
M05 H23  H23  H  0 1 N N N -4.495  -6.526  -9.337  -4.496  -6.526  -9.337  H23  M05 44 
M05 H4   H4   H  0 1 N N N -10.951 -9.535  -10.369 -10.951 -9.535  -10.369 H4   M05 45 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
M05 N1  C8   SING N N 1  
M05 N1  C2   SING N N 2  
M05 N1  C16  SING N N 3  
M05 C8  C3   SING N N 4  
M05 C4  C5   SING N N 5  
M05 C4  C9   SING N N 6  
M05 C5  N6   SING N N 7  
M05 C5  C3   SING N N 8  
M05 C5  C17  SING N N 9  
M05 C2  C17  SING N N 10 
M05 C9  C10  SING N N 11 
M05 C9  C15  DOUB N N 12 
M05 C10 C11  DOUB N N 13 
M05 C11 C12  SING N N 14 
M05 C12 CL1  SING N N 15 
M05 C12 C14  DOUB N N 16 
M05 C14 C15  SING N N 17 
M05 C16 N17  SING N N 18 
M05 C16 C24  DOUB N N 19 
M05 N17 C18  DOUB Y N 20 
M05 C18 N19  SING Y N 21 
M05 N19 C20  DOUB Y N 22 
M05 C20 N21  SING N N 23 
M05 C20 C24  SING Y N 24 
M05 N21 C22  SING N N 25 
M05 C22 C23  DOUB N N 26 
M05 C23 C24  SING Y N 27 
M05 C8  H8C1 SING Y N 28 
M05 C8  H8C2 SING N N 29 
M05 C2  H2C1 SING N N 30 
M05 C2  H2C2 SING Y N 31 
M05 C3  H3C1 SING Y N 32 
M05 C3  H3C2 SING Y N 33 
M05 C4  H4C1 SING Y N 34 
M05 C4  H4C2 SING N N 35 
M05 N6  H6N1 SING Y N 36 
M05 N6  H6N2 SING Y N 37 
M05 C17 H171 SING Y N 38 
M05 C17 H172 SING Y N 39 
M05 C10 H10  SING N N 40 
M05 C15 H15  SING Y N 41 
M05 C11 H11  SING N N 42 
M05 C14 H14  SING Y N 43 
M05 C18 H18  SING N N 44 
M05 N21 H21  SING N N 45 
M05 C22 H22  SING N N 46 
M05 C23 H23  SING N N 47 
M05 N6  H4   SING N N 48 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
M05 SMILES           ACDLabs              10.04 Clc1ccc(cc1)CC4(CCN(c2ncnc3c2ccn3)CC4)[NH3+]                                                                                                                     
M05 InChI            InChI                1.02b InChI=1/C18H20ClN5/c19-14-3-1-13(2-4-14)11-18(20)6-9-24(10-7-18)17-15-5-8-21-16(15)22-12-23-17/h1-5,8,12H,6-7,9-11,20H2,(H,21,22,23)/p+1/fC18H21ClN5/h20-21H/q+1 
M05 InChIKey         InChI                1.02b RZIDZIGAXXNODG-JGXVOUIACA                                                                                                                                        
M05 SMILES_CANONICAL CACTVS               3.341 [NH3+]C1(CCN(CC1)c2ncnc3[nH]ccc23)Cc4ccc(Cl)cc4                                                                                                                  
M05 SMILES           CACTVS               3.341 [NH3+]C1(CCN(CC1)c2ncnc3[nH]ccc23)Cc4ccc(Cl)cc4                                                                                                                  
M05 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(ccc1CC2(CCN(CC2)c3c4cc[nH]c4ncn3)[NH3+])Cl                                                                                                                  
M05 SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(ccc1CC2(CCN(CC2)c3c4cc[nH]c4ncn3)[NH3+])Cl                                                                                                                  
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
M05 "SYSTEMATIC NAME" ACDLabs              10.04 4-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-aminium             
M05 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 [4-[(4-chlorophenyl)methyl]-1-(7H-pyrrolo[3,2-e]pyrimidin-4-yl)piperidin-4-yl]azanium 
# 
