data_M04
# 
_chem_comp.id                                    M04 
_chem_comp.name                                  1-[4-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             ? 
_chem_comp.formula                               "C19 H22 Cl N5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_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                        355.864 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     M04 
_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        2VO3 
_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 
M04 N1   N1   N  0 1 N N N 7.383  9.830  3.238  7.383  9.830  3.238  N1   M04 1  
M04 C2   C2   C  0 1 N N N 8.005  8.922  2.259  8.005  8.922  2.259  C2   M04 2  
M04 C3   C3   C  0 1 N N N 9.463  9.277  2.000  9.463  9.277  2.000  C3   M04 3  
M04 C5   C5   C  0 1 N N N 10.290 7.913  3.967  10.290 7.913  3.967  C5   M04 4  
M04 N6   N6   N  0 1 N N N 10.967 6.884  3.131  10.967 6.884  3.131  N6   M04 5  
M04 C7   C7   C  0 1 N N N 9.601  10.282 4.235  9.601  10.282 4.235  C7   M04 6  
M04 C8   C8   C  0 1 N N N 8.142  9.929  4.496  8.142  9.929  4.496  C8   M04 7  
M04 C9   C9   C  0 1 Y N N 12.018 10.831 2.104  12.018 10.831 2.104  C9   M04 8  
M04 C10  C10  C  0 1 Y N N 12.216 10.579 0.755  12.216 10.579 0.755  C10  M04 9  
M04 C11  C11  C  0 1 Y N N 12.503 11.611 -0.115 12.503 11.611 -0.115 C11  M04 10 
M04 C12  C12  C  0 1 Y N N 12.602 12.906 0.354  12.602 12.906 0.354  C12  M04 11 
M04 CL1  CL1  CL 0 0 N N N 13.016 14.193 -0.734 13.016 14.193 -0.734 CL1  M04 12 
M04 C14  C14  C  0 1 Y N N 12.426 13.162 1.702  12.426 13.162 1.702  C14  M04 13 
M04 C15  C15  C  0 1 Y N N 12.138 12.130 2.570  12.138 12.130 2.570  C15  M04 14 
M04 C16  C16  C  0 1 Y N N 5.956  9.786  3.408  5.956  9.786  3.408  C16  M04 15 
M04 N17  N17  N  0 1 Y N N 5.490  9.858  4.668  5.490  9.858  4.668  N17  M04 16 
M04 C13  C13  C  0 1 N N N 11.757 9.698  3.059  11.757 9.698  3.059  C13  M04 17 
M04 C18  C18  C  0 1 Y N N 4.166  9.827  4.851  4.166  9.827  4.851  C18  M04 18 
M04 N19  N19  N  0 1 Y N N 3.201  9.721  3.936  3.201  9.721  3.936  N19  M04 19 
M04 C20  C20  C  0 1 Y N N 3.699  9.653  2.694  3.699  9.653  2.694  C20  M04 20 
M04 N21  N21  N  0 1 Y N N 2.971  9.529  1.547  2.971  9.529  1.547  N21  M04 21 
M04 C22  C22  C  0 1 Y N N 3.804  9.503  0.478  3.804  9.503  0.478  C22  M04 22 
M04 C23  C23  C  0 1 Y N N 5.096  9.598  0.930  5.096  9.598  0.930  C23  M04 23 
M04 C24  C24  C  0 1 Y N N 5.038  9.698  2.353  5.038  9.698  2.353  C24  M04 24 
M04 C4   C4   C  0 1 N N N 10.292 9.295  3.286  10.292 9.295  3.286  C4   M04 25 
M04 H2C1 1H2C H  0 0 N N N 7.957  7.895  2.651  7.957  7.895  2.651  H2C1 M04 26 
M04 H2C2 2H2C H  0 0 N N N 7.457  9.015  1.310  7.457  9.015  1.310  H2C2 M04 27 
M04 H8C1 1H8C H  0 0 N N N 7.692  10.714 5.122  7.693  10.714 5.122  H8C1 M04 28 
M04 H8C2 2H8C H  0 0 N N N 8.105  8.954  5.003  8.105  8.954  5.003  H8C2 M04 29 
M04 H3C1 1H3C H  0 0 N N N 9.890  8.527  1.319  9.890  8.527  1.319  H3C1 M04 30 
M04 H3C2 2H3C H  0 0 N N N 9.493  10.286 1.563  9.493  10.286 1.563  H3C2 M04 31 
M04 H5C1 1H5C H  0 0 N N N 9.248  7.603  4.133  9.248  7.603  4.133  H5C1 M04 32 
M04 H5C2 2H5C H  0 0 N N N 10.838 7.998  4.917  10.838 7.998  4.917  H5C2 M04 33 
M04 H6N1 1H6N H  0 0 N N N 11.119 7.248  2.212  11.119 7.248  2.212  H6N1 M04 34 
M04 H6N2 2H6N H  0 0 N N N 11.846 6.645  3.544  11.846 6.645  3.544  H6N2 M04 35 
M04 H7C1 1H7C H  0 0 N N N 9.639  11.283 3.781  9.639  11.283 3.781  H7C1 M04 36 
M04 H7C2 2H7C H  0 0 N N N 10.130 10.243 5.199  10.130 10.243 5.199  H7C2 M04 37 
M04 H10  H10  H  0 1 N N N 12.145 9.568  0.382  12.145 9.568  0.382  H10  M04 38 
M04 H15  H15  H  0 1 N N N 12.005 12.336 3.622  12.005 12.336 3.622  H15  M04 39 
M04 H131 1H13 H  0 0 N N N 12.275 8.814  2.658  12.275 8.814  2.658  H131 M04 40 
M04 H132 2H13 H  0 0 N N N 12.112 10.057 4.036  12.112 10.057 4.036  H132 M04 41 
M04 H11  H11  H  0 1 N N N 12.651 11.405 -1.165 12.651 11.405 -1.165 H11  M04 42 
M04 H14  H14  H  0 1 N N N 12.514 14.172 2.075  12.514 14.172 2.075  H14  M04 43 
M04 H18  H18  H  0 1 N N N 3.833  9.897  5.876  3.833  9.897  5.876  H18  M04 44 
M04 H21  H21  H  0 1 N N N 1.974  9.467  1.502  1.974  9.467  1.502  H21  M04 45 
M04 H22  H22  H  0 1 N N N 3.502  9.421  -0.556 3.502  9.421  -0.556 H22  M04 46 
M04 H23  H23  H  0 1 N N N 5.989  9.597  0.323  5.989  9.597  0.323  H23  M04 47 
# 
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 
M04 N1  C2   SING N N 1  
M04 N1  C8   SING N N 2  
M04 N1  C16  SING N N 3  
M04 C2  C3   SING N N 4  
M04 C3  C4   SING N N 5  
M04 C5  N6   SING N N 6  
M04 C5  C4   SING N N 7  
M04 C7  C8   SING N N 8  
M04 C7  C4   SING N N 9  
M04 C9  C10  SING N N 10 
M04 C9  C15  DOUB N N 11 
M04 C9  C13  SING N N 12 
M04 C10 C11  DOUB N N 13 
M04 C11 C12  SING N N 14 
M04 C12 CL1  SING N N 15 
M04 C12 C14  DOUB N N 16 
M04 C14 C15  SING N N 17 
M04 C16 N17  SING N N 18 
M04 C16 C24  DOUB N N 19 
M04 N17 C18  DOUB N N 20 
M04 C18 N19  SING N N 21 
M04 C13 C4   SING Y N 22 
M04 N19 C20  DOUB Y N 23 
M04 C20 N21  SING N N 24 
M04 C20 C24  SING Y N 25 
M04 N21 C22  SING N N 26 
M04 C22 C23  DOUB Y N 27 
M04 C23 C24  SING N N 28 
M04 C2  H2C1 SING N N 29 
M04 C2  H2C2 SING Y N 30 
M04 C8  H8C1 SING Y N 31 
M04 C8  H8C2 SING N N 32 
M04 C3  H3C1 SING N N 33 
M04 C3  H3C2 SING Y N 34 
M04 C5  H5C1 SING Y N 35 
M04 C5  H5C2 SING Y N 36 
M04 N6  H6N1 SING N N 37 
M04 N6  H6N2 SING N N 38 
M04 C7  H7C1 SING N N 39 
M04 C7  H7C2 SING Y N 40 
M04 C10 H10  SING N N 41 
M04 C15 H15  SING Y N 42 
M04 C13 H131 SING Y N 43 
M04 C13 H132 SING Y N 44 
M04 C11 H11  SING Y N 45 
M04 C14 H14  SING N N 46 
M04 C18 H18  SING Y N 47 
M04 N21 H21  SING N N 48 
M04 C22 H22  SING Y N 49 
M04 C23 H23  SING N N 50 
# 
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 
M04 SMILES           ACDLabs              10.04 Clc1ccc(cc1)CC4(CCN(c2ncnc3c2ccn3)CC4)CN                                                                                                       
M04 InChI            InChI                1.02b InChI=1/C19H22ClN5/c20-15-3-1-14(2-4-15)11-19(12-21)6-9-25(10-7-19)18-16-5-8-22-17(16)23-13-24-18/h1-5,8,13H,6-7,9-12,21H2,(H,22,23,24)/f/h22H 
M04 InChIKey         InChI                1.02b KCWPSUKJCKZEAO-QWOVJGMICS                                                                                                                      
M04 SMILES_CANONICAL CACTVS               3.341 NCC1(CCN(CC1)c2ncnc3[nH]ccc23)Cc4ccc(Cl)cc4                                                                                                    
M04 SMILES           CACTVS               3.341 NCC1(CCN(CC1)c2ncnc3[nH]ccc23)Cc4ccc(Cl)cc4                                                                                                    
M04 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(ccc1CC2(CCN(CC2)c3c4cc[nH]c4ncn3)CN)Cl                                                                                                    
M04 SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(ccc1CC2(CCN(CC2)c3c4cc[nH]c4ncn3)CN)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 
M04 "SYSTEMATIC NAME" ACDLabs              10.04 1-[4-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine       
M04 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 [4-[(4-chlorophenyl)methyl]-1-(7H-pyrrolo[3,2-e]pyrimidin-4-yl)piperidin-4-yl]methanamine 
# 
