data_AKI
# 
_chem_comp.id                                    AKI 
_chem_comp.name                                  "1-(4-{2-[(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)amino]ethyl}phenyl)-3-phenylurea" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C33 H27 N5 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2010-03-18 
_chem_comp.pdbx_modified_date                    2011-06-04 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        525.600 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     AKI 
_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        3M11 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
AKI N1   N1   N 0 1 Y N N 3.861  31.356 9.025  4.321   -3.759 0.541  N1   AKI 1  
AKI C2   C2   C 0 1 Y N N 4.636  30.424 9.557  3.031   -3.984 0.412  C2   AKI 2  
AKI N3   N3   N 0 1 Y N N 5.355  29.601 8.810  2.159   -3.023 0.172  N3   AKI 3  
AKI C4   C4   C 0 1 Y N N 5.322  29.685 7.473  2.554   -1.758 0.047  C4   AKI 4  
AKI C5   C5   C 0 1 Y N N 4.520  30.650 6.883  3.920   -1.473 0.177  C5   AKI 5  
AKI C6   C6   C 0 1 Y N N 3.778  31.499 7.695  4.812   -2.527 0.432  C6   AKI 6  
AKI CAA  CAA  C 0 1 Y N N 6.014  30.594 2.370  3.931   3.372  0.636  CAA  AKI 7  
AKI CAB  CAB  C 0 1 Y N N 5.479  31.188 3.508  4.366   2.085  0.873  CAB  AKI 8  
AKI CAC  CAC  C 0 1 Y N N 4.788  30.416 4.435  4.277   1.125  -0.135 CAC  AKI 9  
AKI CAD  CAD  C 0 1 Y N N 4.633  29.051 4.225  3.747   1.474  -1.378 CAD  AKI 10 
AKI CAE  CAE  C 0 1 Y N N 5.168  28.457 3.087  3.315   2.765  -1.602 CAE  AKI 11 
AKI CAF  CAF  C 0 1 Y N N 5.859  29.229 2.160  3.407   3.713  -0.598 CAF  AKI 12 
AKI CAG  CAG  C 0 1 Y N N 4.253  31.009 5.572  4.742   -0.258 0.112  CAG  AKI 13 
AKI CAH  CAH  C 0 1 Y N N 3.358  32.064 5.596  6.029   -0.671 0.329  CAH  AKI 14 
AKI OAI  OAI  O 0 1 Y N N 3.066  32.365 6.897  6.049   -2.006 0.514  OAI  AKI 15 
AKI CAL  CAL  C 0 1 Y N N 2.841  32.711 4.480  7.212   0.209  0.354  CAL  AKI 16 
AKI CAM  CAM  C 0 1 Y N N 3.030  32.171 3.214  8.151   0.094  1.382  CAM  AKI 17 
AKI CAN  CAN  C 0 1 Y N N 2.513  32.819 2.098  9.255   0.920  1.400  CAN  AKI 18 
AKI CAO  CAO  C 0 1 Y N N 1.807  34.006 2.249  9.434   1.863  0.402  CAO  AKI 19 
AKI CAP  CAP  C 0 1 Y N N 1.617  34.546 3.515  8.508   1.983  -0.619 CAP  AKI 20 
AKI CAQ  CAQ  C 0 1 Y N N 2.134  33.899 4.631  7.402   1.159  -0.653 CAQ  AKI 21 
AKI CAV  CAV  C 0 1 N N N 6.875  27.825 7.363  0.216   -1.070 -0.339 CAV  AKI 22 
AKI CAW  CAW  C 0 1 N N N 8.260  28.399 7.667  -0.570  0.213  -0.613 CAW  AKI 23 
AKI CAX  CAX  C 0 1 Y N N 9.177  27.331 8.268  -2.035  -0.116 -0.750 CAX  AKI 24 
AKI CAY  CAY  C 0 1 Y N N 8.895  26.797 9.520  -2.852  -0.104 0.365  CAY  AKI 25 
AKI CAZ  CAZ  C 0 1 Y N N 9.728  25.827 10.065 -4.194  -0.404 0.243  CAZ  AKI 26 
AKI CBA  CBA  C 0 1 Y N N 10.842 25.391 9.359  -4.723  -0.718 -1.002 CBA  AKI 27 
AKI CBB  CBB  C 0 1 Y N N 11.124 25.924 8.107  -3.901  -0.729 -2.120 CBB  AKI 28 
AKI CBC  CBC  C 0 1 Y N N 10.292 26.894 7.561  -2.560  -0.423 -1.992 CBC  AKI 29 
AKI NBD  NBD  N 0 1 N N N 11.639 24.462 9.881  -6.083  -1.023 -1.129 NBD  AKI 30 
AKI CBE  CBE  C 0 1 N N N 11.755 23.276 9.291  -6.991  -0.386 -0.364 CBE  AKI 31 
AKI NBF  NBF  N 0 1 N N N 12.570 22.399 9.870  -8.307  -0.609 -0.553 NBF  AKI 32 
AKI CBG  CBG  C 0 1 Y N N 12.735 21.192 9.337  -9.252  0.131  0.166  CBG  AKI 33 
AKI CBH  CBH  C 0 1 Y N N 13.948 20.528 9.484  -8.988  1.450  0.510  CBH  AKI 34 
AKI CBI  CBI  C 0 1 Y N N 14.121 19.266 8.927  -9.924  2.178  1.219  CBI  AKI 35 
AKI CBJ  CBJ  C 0 1 Y N N 13.082 18.669 8.222  -11.122 1.595  1.586  CBJ  AKI 36 
AKI CBK  CBK  C 0 1 Y N N 11.870 19.333 8.075  -11.388 0.281  1.246  CBK  AKI 37 
AKI CBL  CBL  C 0 1 Y N N 11.697 20.594 8.633  -10.459 -0.451 0.532  CBL  AKI 38 
AKI OBM  OBM  O 0 1 N N N 11.140 23.004 8.261  -6.624  0.391  0.496  OBM  AKI 39 
AKI NBN  NBN  N 0 1 N N N 6.045  28.857 6.725  1.640   -0.751 -0.206 NBN  AKI 40 
AKI H2   H2   H 0 1 N N N 4.683  30.332 10.632 2.670   -4.998 0.507  H2   AKI 41 
AKI HAA  HAA  H 0 1 N N N 6.550  31.194 1.649  3.996   4.115  1.418  HAA  AKI 42 
AKI HAB  HAB  H 0 1 N N N 5.600  32.249 3.672  4.775   1.821  1.837  HAB  AKI 43 
AKI HAD  HAD  H 0 1 N N N 4.097  28.451 4.946  3.675   0.735  -2.162 HAD  AKI 44 
AKI HAE  HAE  H 0 1 N N N 5.047  27.396 2.923  2.905   3.036  -2.563 HAE  AKI 45 
AKI HAF  HAF  H 0 1 N N N 6.275  28.768 1.277  3.067   4.722  -0.779 HAF  AKI 46 
AKI HAM  HAM  H 0 1 N N N 3.578  31.248 3.097  8.013   -0.641 2.162  HAM  AKI 47 
AKI HAN  HAN  H 0 1 N N N 2.660  32.400 1.114  9.982   0.832  2.194  HAN  AKI 48 
AKI HAO  HAO  H 0 1 N N N 1.406  34.509 1.382  10.300  2.507  0.421  HAO  AKI 49 
AKI HAP  HAP  H 0 1 N N N 1.068  35.468 3.632  8.654   2.721  -1.394 HAP  AKI 50 
AKI HAQ  HAQ  H 0 1 N N N 1.987  34.319 5.615  6.683   1.251  -1.453 HAQ  AKI 51 
AKI HAV  HAV  H 0 1 N N N 6.976  26.965 6.685  -0.142  -1.526 0.585  HAV  AKI 52 
AKI HAVA HAVA H 0 0 N N N 6.399  27.500 8.300  0.076   -1.767 -1.166 HAVA AKI 53 
AKI HAW  HAW  H 0 1 N N N 8.707  28.769 6.732  -0.430  0.909  0.213  HAW  AKI 54 
AKI HAWA HAWA H 0 0 N N N 8.155  29.225 8.386  -0.212  0.668  -1.537 HAWA AKI 55 
AKI HAY  HAY  H 0 1 N N N 8.029  27.136 10.069 -2.440  0.141  1.333  HAY  AKI 56 
AKI HAZ  HAZ  H 0 1 N N N 9.509  25.412 11.038 -4.832  -0.395 1.115  HAZ  AKI 57 
AKI HBB  HBB  H 0 1 N N N 11.990 25.584 7.558  -4.309  -0.973 -3.090 HBB  AKI 58 
AKI HBC  HBC  H 0 1 N N N 10.511 27.308 6.588  -1.920  -0.427 -2.862 HBC  AKI 59 
AKI HNBD HNBD H 0 0 N N N 12.151 24.656 10.718 -6.372  -1.694 -1.768 HNBD AKI 60 
AKI HNBF HNBF H 0 0 N N N 13.059 22.647 10.706 -8.599  -1.283 -1.186 HNBF AKI 61 
AKI HBH  HBH  H 0 1 N N N 14.755 20.993 10.031 -8.052  1.906  0.223  HBH  AKI 62 
AKI HBI  HBI  H 0 1 N N N 15.062 18.749 9.042  -9.719  3.204  1.486  HBI  AKI 63 
AKI HBJ  HBJ  H 0 1 N N N 13.217 17.689 7.788  -11.852 2.166  2.141  HBJ  AKI 64 
AKI HBK  HBK  H 0 1 N N N 11.063 18.869 7.527  -12.325 -0.172 1.535  HBK  AKI 65 
AKI HBL  HBL  H 0 1 N N N 10.755 21.110 8.519  -10.670 -1.475 0.263  HBL  AKI 66 
AKI HNBN HNBN H 0 0 N N N 5.394  28.369 6.143  1.942   0.166  -0.294 HNBN AKI 67 
# 
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 
AKI N1  C2   DOUB Y N 1  
AKI N1  C6   SING Y N 2  
AKI C2  N3   SING Y N 3  
AKI N3  C4   DOUB Y N 4  
AKI C4  C5   SING Y N 5  
AKI C4  NBN  SING N N 6  
AKI C5  C6   DOUB Y N 7  
AKI C5  CAG  SING Y N 8  
AKI C6  OAI  SING Y N 9  
AKI CAA CAB  DOUB Y N 10 
AKI CAA CAF  SING Y N 11 
AKI CAB CAC  SING Y N 12 
AKI CAC CAD  DOUB Y N 13 
AKI CAC CAG  SING Y N 14 
AKI CAD CAE  SING Y N 15 
AKI CAE CAF  DOUB Y N 16 
AKI CAG CAH  DOUB Y N 17 
AKI CAH OAI  SING Y N 18 
AKI CAH CAL  SING Y N 19 
AKI CAL CAM  DOUB Y N 20 
AKI CAL CAQ  SING Y N 21 
AKI CAM CAN  SING Y N 22 
AKI CAN CAO  DOUB Y N 23 
AKI CAO CAP  SING Y N 24 
AKI CAP CAQ  DOUB Y N 25 
AKI CAV CAW  SING N N 26 
AKI CAV NBN  SING N N 27 
AKI CAW CAX  SING N N 28 
AKI CAX CAY  DOUB Y N 29 
AKI CAX CBC  SING Y N 30 
AKI CAY CAZ  SING Y N 31 
AKI CAZ CBA  DOUB Y N 32 
AKI CBA CBB  SING Y N 33 
AKI CBA NBD  SING N N 34 
AKI CBB CBC  DOUB Y N 35 
AKI NBD CBE  SING N N 36 
AKI CBE NBF  SING N N 37 
AKI CBE OBM  DOUB N N 38 
AKI NBF CBG  SING N N 39 
AKI CBG CBH  DOUB Y N 40 
AKI CBG CBL  SING Y N 41 
AKI CBH CBI  SING Y N 42 
AKI CBI CBJ  DOUB Y N 43 
AKI CBJ CBK  SING Y N 44 
AKI CBK CBL  DOUB Y N 45 
AKI C2  H2   SING N N 46 
AKI CAA HAA  SING N N 47 
AKI CAB HAB  SING N N 48 
AKI CAD HAD  SING N N 49 
AKI CAE HAE  SING N N 50 
AKI CAF HAF  SING N N 51 
AKI CAM HAM  SING N N 52 
AKI CAN HAN  SING N N 53 
AKI CAO HAO  SING N N 54 
AKI CAP HAP  SING N N 55 
AKI CAQ HAQ  SING N N 56 
AKI CAV HAV  SING N N 57 
AKI CAV HAVA SING N N 58 
AKI CAW HAW  SING N N 59 
AKI CAW HAWA SING N N 60 
AKI CAY HAY  SING N N 61 
AKI CAZ HAZ  SING N N 62 
AKI CBB HBB  SING N N 63 
AKI CBC HBC  SING N N 64 
AKI NBD HNBD SING N N 65 
AKI NBF HNBF SING N N 66 
AKI CBH HBH  SING N N 67 
AKI CBI HBI  SING N N 68 
AKI CBJ HBJ  SING N N 69 
AKI CBK HBK  SING N N 70 
AKI CBL HBL  SING N N 71 
AKI NBN HNBN SING N N 72 
# 
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 
AKI SMILES           ACDLabs              12.01 "O=C(Nc1ccccc1)Nc2ccc(cc2)CCNc3ncnc4oc(c(c34)c5ccccc5)c6ccccc6"                                                                                                                                     
AKI SMILES_CANONICAL CACTVS               3.370 "O=C(Nc1ccccc1)Nc2ccc(CCNc3ncnc4oc(c5ccccc5)c(c6ccccc6)c34)cc2"                                                                                                                                     
AKI SMILES           CACTVS               3.370 "O=C(Nc1ccccc1)Nc2ccc(CCNc3ncnc4oc(c5ccccc5)c(c6ccccc6)c34)cc2"                                                                                                                                     
AKI SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)c2c3c(ncnc3oc2c4ccccc4)NCCc5ccc(cc5)NC(=O)Nc6ccccc6"                                                                                                                                     
AKI SMILES           "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)c2c3c(ncnc3oc2c4ccccc4)NCCc5ccc(cc5)NC(=O)Nc6ccccc6"                                                                                                                                     
AKI InChI            InChI                1.03  "InChI=1S/C33H27N5O2/c39-33(37-26-14-8-3-9-15-26)38-27-18-16-23(17-19-27)20-21-34-31-29-28(24-10-4-1-5-11-24)30(25-12-6-2-7-13-25)40-32(29)36-22-35-31/h1-19,22H,20-21H2,(H,34,35,36)(H2,37,38,39)" 
AKI InChIKey         InChI                1.03  SPKHBKVYERIGTO-UHFFFAOYSA-N                                                                                                                                                                         
# 
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 
AKI "SYSTEMATIC NAME" ACDLabs              12.01 "1-(4-{2-[(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)amino]ethyl}phenyl)-3-phenylurea"  
AKI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "1-[4-[2-[(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)amino]ethyl]phenyl]-3-phenyl-urea" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
AKI "Create component"     2010-03-18 PDBJ 
AKI "Modify aromatic_flag" 2011-06-04 RCSB 
AKI "Modify descriptor"    2011-06-04 RCSB 
# 
