data_J07
# 
_chem_comp.id                                    J07 
_chem_comp.name                                  4-{[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino}-N-ethylpiperidine-1-carboxamide 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H23 Cl N6 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-04-24 
_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                        398.889 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     J07 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "Corina V3.40" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
J07 C01  C01  C  0 1 N N N 29.185 4.593  29.202 -8.013 1.660  2.498  C01  J07 1  
J07 C02  C02  C  0 1 N N N 28.427 5.048  27.970 -7.781 1.379  1.012  C02  J07 2  
J07 N03  N03  N  0 1 N N N 26.994 4.828  28.128 -6.537 0.623  0.846  N03  J07 3  
J07 C04  C04  C  0 1 N N N 26.119 5.887  28.005 -6.128 0.261  -0.386 C04  J07 4  
J07 O05  O05  O  0 1 N N N 25.917 6.440  26.922 -6.837 0.476  -1.350 O05  J07 5  
J07 N06  N06  N  0 1 N N N 25.479 6.296  29.212 -4.932 -0.339 -0.549 N06  J07 6  
J07 C07  C07  C  0 1 N N N 24.538 7.440  29.135 -4.418 -0.631 -1.895 C07  J07 7  
J07 C08  C08  C  0 1 N N N 23.178 7.106  29.756 -3.017 -0.028 -2.029 C08  J07 8  
J07 C09  C09  C  0 1 N N N 23.374 6.625  31.217 -2.132 -0.545 -0.893 C09  J07 9  
J07 C10  C10  C  0 1 N N N 24.295 5.372  31.223 -2.718 -0.109 0.452  C10  J07 10 
J07 C11  C11  C  0 1 N N N 25.653 5.699  30.586 -4.114 -0.707 0.614  C11  J07 11 
J07 N12  N12  N  0 1 N N N 22.052 6.312  31.821 -0.781 0.003  -1.037 N12  J07 12 
J07 C13  C13  C  0 1 Y N N 21.147 7.260  32.303 0.301  -0.669 -0.496 C13  J07 13 
J07 N14  N14  N  0 1 Y N N 21.463 8.571  32.122 1.513  -0.156 -0.632 N14  J07 14 
J07 C15  C15  C  0 1 Y N N 20.594 9.552  32.589 2.575  -0.779 -0.122 C15  J07 15 
J07 C16  C16  C  0 1 Y N N 19.360 9.225  33.257 2.389  -1.987 0.561  C16  J07 16 
J07 C17  C17  C  0 1 Y N N 19.142 7.851  33.380 1.104  -2.486 0.678  C17  J07 17 
J07 N18  N18  N  0 1 Y N N 19.995 6.868  32.920 0.096  -1.808 0.150  N18  J07 18 
J07 CL1  CL1  CL 0 0 N N N 18.174 10.303 33.895 3.738  -2.840 1.243  CL1  J07 19 
J07 C20  C20  C  0 1 Y N N 21.096 10.911 32.293 3.929  -0.204 -0.275 C20  J07 20 
J07 C21  C21  C  0 1 Y N N 22.373 11.295 31.786 4.331  1.185  0.002  C21  J07 21 
J07 C22  C22  C  0 1 Y N N 23.566 10.587 31.409 3.654  2.317  0.451  C22  J07 22 
J07 C23  C23  C  0 1 Y N N 24.681 11.319 30.925 4.339  3.502  0.613  C23  J07 23 
J07 C24  C24  C  0 1 Y N N 24.631 12.728 30.814 5.695  3.571  0.331  C24  J07 24 
J07 C25  C25  C  0 1 Y N N 23.472 13.451 31.180 6.378  2.460  -0.113 C25  J07 25 
J07 C26  C26  C  0 1 Y N N 22.362 12.712 31.665 5.705  1.254  -0.283 C26  J07 26 
J07 N27  N27  N  0 1 Y N N 21.134 13.147 32.080 6.102  0.002  -0.702 N27  J07 27 
J07 C28  C28  C  0 1 Y N N 20.374 12.087 32.455 5.045  -0.855 -0.693 C28  J07 28 
J07 H011 1H01 H  0 0 N N N 30.252 4.483  28.957 -8.939 2.222  2.621  H011 J07 29 
J07 H012 2H01 H  0 0 N N N 29.068 5.340  30.001 -8.087 0.716  3.038  H012 J07 30 
J07 H013 3H01 H  0 0 N N N 28.785 3.626  29.542 -7.180 2.240  2.892  H013 J07 31 
J07 H021 1H02 H  0 0 N N N 28.783 4.477  27.100 -8.615 0.799  0.617  H021 J07 32 
J07 H022 2H02 H  0 0 N N N 28.604 6.124  27.826 -7.707 2.323  0.471  H022 J07 33 
J07 HN03 HN03 H  0 0 N N N 26.647 3.911  28.325 -6.009 0.382  1.623  HN03 J07 34 
J07 H071 1H07 H  0 0 N N N 24.974 8.291  29.679 -4.367 -1.710 -2.040 H071 J07 35 
J07 H072 2H07 H  0 0 N N N 24.379 7.680  28.073 -5.079 -0.191 -2.641 H072 J07 36 
J07 H081 1H08 H  0 0 N N N 22.543 8.004  29.749 -2.586 -0.319 -2.987 H081 J07 37 
J07 H082 2H08 H  0 0 N N N 22.697 6.308  29.171 -3.081 1.059  -1.974 H082 J07 38 
J07 H09  H09  H  0 1 N N N 23.849 7.417  31.814 -2.088 -1.634 -0.934 H09  J07 39 
J07 H101 1H10 H  0 0 N N N 23.812 4.567  30.649 -2.075 -0.458 1.260  H101 J07 40 
J07 H102 2H10 H  0 0 N N N 24.457 5.054  32.264 -2.785 0.979  0.484  H102 J07 41 
J07 H111 1H11 H  0 0 N N N 26.239 4.772  30.501 -4.574 -0.317 1.522  H111 J07 42 
J07 H112 2H11 H  0 0 N N N 26.171 6.431  31.223 -4.038 -1.793 0.678  H112 J07 43 
J07 HN12 HN12 H  0 0 N N N 21.553 5.831  31.100 -0.645 0.838  -1.513 HN12 J07 44 
J07 H17  H17  H  0 1 N N N 18.236 7.533  33.873 0.925  -3.415 1.198  H17  J07 45 
J07 H22  H22  H  0 1 N N N 23.613 9.511  31.493 2.598  2.267  0.671  H22  J07 46 
J07 H23  H23  H  0 1 N N N 25.580 10.793 30.638 3.816  4.381  0.960  H23  J07 47 
J07 H24  H24  H  0 1 N N N 25.494 13.262 30.443 6.222  4.505  0.461  H24  J07 48 
J07 H25  H25  H  0 1 N N N 23.433 14.527 31.093 7.434  2.525  -0.330 H25  J07 49 
J07 HN27 HN27 H  0 0 N N N 20.840 14.103 32.104 7.006  -0.235 -0.964 HN27 J07 50 
J07 H28  H28  H  0 1 N N N 19.361 12.148 32.824 5.087  -1.897 -0.973 H28  J07 51 
# 
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 
J07 O05 C04  DOUB N N 1  
J07 C02 N03  SING N N 2  
J07 C02 C01  SING N N 3  
J07 C04 N03  SING N N 4  
J07 C04 N06  SING N N 5  
J07 C07 N06  SING N N 6  
J07 C07 C08  SING N N 7  
J07 N06 C11  SING N N 8  
J07 C08 C09  SING N N 9  
J07 C11 C10  SING N N 10 
J07 C24 C23  DOUB N N 11 
J07 C24 C25  SING N N 12 
J07 C23 C22  SING N N 13 
J07 C25 C26  DOUB N N 14 
J07 C09 C10  SING N N 15 
J07 C09 N12  SING N N 16 
J07 C22 C21  DOUB N N 17 
J07 C26 C21  SING N N 18 
J07 C26 N27  SING N N 19 
J07 C21 C20  SING N N 20 
J07 N12 C13  SING N N 21 
J07 N27 C28  SING N N 22 
J07 N14 C13  DOUB N N 23 
J07 N14 C15  SING N N 24 
J07 C20 C28  DOUB N N 25 
J07 C20 C15  SING N N 26 
J07 C13 N18  SING N N 27 
J07 C15 C16  DOUB N N 28 
J07 N18 C17  DOUB N N 29 
J07 C16 C17  SING Y N 30 
J07 C16 CL1  SING Y N 31 
J07 C01 H011 SING Y N 32 
J07 C01 H012 SING Y N 33 
J07 C01 H013 SING Y N 34 
J07 C02 H021 SING N N 35 
J07 C02 H022 SING N N 36 
J07 N03 HN03 SING Y N 37 
J07 C07 H071 SING Y N 38 
J07 C07 H072 SING N N 39 
J07 C08 H081 SING Y N 40 
J07 C08 H082 SING Y N 41 
J07 C09 H09  SING N N 42 
J07 C10 H101 SING Y N 43 
J07 C10 H102 SING N N 44 
J07 C11 H111 SING Y N 45 
J07 C11 H112 SING Y N 46 
J07 N12 HN12 SING N N 47 
J07 C17 H17  SING Y N 48 
J07 C22 H22  SING N N 49 
J07 C23 H23  SING Y N 50 
J07 C24 H24  SING Y N 51 
J07 C25 H25  SING Y N 52 
J07 N27 HN27 SING N N 53 
J07 C28 H28  SING N N 54 
# 
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 
J07 SMILES           ACDLabs              10.04 O=C(NCC)N4CCC(Nc1ncc(Cl)c(n1)c3c2ccccc2nc3)CC4                                                                                                                          
J07 InChI            InChI                1.02b InChI=1/C20H23ClN6O/c1-2-22-20(28)27-9-7-13(8-10-27)25-19-24-12-16(21)18(26-19)15-11-23-17-6-4-3-5-14(15)17/h3-6,11-13,23H,2,7-10H2,1H3,(H,22,28)(H,24,25,26)/f/h22,25H 
J07 InChIKey         InChI                1.02b ARMFMDYRYOKSOW-WKAABZQDCI                                                                                                                                               
J07 SMILES_CANONICAL CACTVS               3.341 CCNC(=O)N1CCC(CC1)Nc2ncc(Cl)c(n2)c3c[nH]c4ccccc34                                                                                                                       
J07 SMILES           CACTVS               3.341 CCNC(=O)N1CCC(CC1)Nc2ncc(Cl)c(n2)c3c[nH]c4ccccc34                                                                                                                       
J07 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCNC(=O)N1CCC(CC1)Nc2ncc(c(n2)c3c[nH]c4c3cccc4)Cl                                                                                                                       
J07 SMILES           "OpenEye OEToolkits" 1.5.0 CCNC(=O)N1CCC(CC1)Nc2ncc(c(n2)c3c[nH]c4c3cccc4)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 
J07 "SYSTEMATIC NAME" ACDLabs              10.04 4-{[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino}-N-ethylpiperidine-1-carboxamide  
J07 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-N-ethyl-piperidine-1-carboxamide 
# 
