data_XNM
# 
_chem_comp.id                                    XNM 
_chem_comp.name                                  "(4-{[4-(4-chlorophenyl)pyrimidin-2-yl]amino}phenyl)[4-(2-hydroxyethyl)piperazin-1-yl]methanone" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H24 Cl N5 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2011-01-14 
_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                        437.922 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     XNM 
_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        3QAD 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
XNM CLAA CLAA CL 0 0 N N N 92.499 -29.366 55.039 -9.965 -1.680 -0.167 CLAA XNM 1  
XNM CAB  CAB  C  0 1 Y N N 91.970 -27.901 54.294 -8.367 -1.001 -0.144 CAB  XNM 2  
XNM CAC  CAC  C  0 1 Y N N 90.905 -27.224 54.872 -8.179 0.332  -0.466 CAC  XNM 3  
XNM CAD  CAD  C  0 1 Y N N 90.454 -26.042 54.298 -6.911 0.876  -0.450 CAD  XNM 4  
XNM CAE  CAE  C  0 1 Y N N 92.588 -27.399 53.145 -7.286 -1.794 0.201  CAE  XNM 5  
XNM CAF  CAF  C  0 1 Y N N 92.133 -26.209 52.570 -6.014 -1.259 0.221  CAF  XNM 6  
XNM CAG  CAG  C  0 1 Y N N 91.061 -25.525 53.154 -5.818 0.081  -0.108 CAG  XNM 7  
XNM CAH  CAH  C  0 1 Y N N 90.547 -24.340 52.626 -4.454 0.661  -0.089 CAH  XNM 8  
XNM NAI  NAI  N  0 1 Y N N 90.126 -23.367 53.447 -3.405 -0.090 0.243  NAI  XNM 9  
XNM CAJ  CAJ  C  0 1 Y N N 89.552 -22.088 52.979 -2.186 0.425  0.260  CAJ  XNM 10 
XNM NAK  NAK  N  0 1 N N N 90.397 -20.993 53.475 -1.117 -0.384 0.609  NAK  XNM 11 
XNM CAL  CAL  C  0 1 Y N N 89.938 -19.944 54.159 0.184  0.107  0.525  CAL  XNM 12 
XNM CAM  CAM  C  0 1 Y N N 88.573 -19.694 54.345 0.519  1.017  -0.473 CAM  XNM 13 
XNM CAN  CAN  C  0 1 Y N N 88.159 -18.574 55.070 1.804  1.504  -0.559 CAN  XNM 14 
XNM OAO  OAO  O  0 1 N N N 88.587 -15.373 55.830 4.341  2.792  0.095  OAO  XNM 15 
XNM CAP  CAP  C  0 1 Y N N 90.428 -24.168 51.257 -4.248 2.002  -0.423 CAP  XNM 16 
XNM CAQ  CAQ  C  0 1 Y N N 89.894 -22.988 50.751 -2.956 2.498  -0.391 CAQ  XNM 17 
XNM NAR  NAR  N  0 1 Y N N 89.460 -21.970 51.506 -1.962 1.695  -0.047 NAR  XNM 18 
XNM CAS  CAS  C  0 1 Y N N 90.882 -19.075 54.696 1.144  -0.310 1.443  CAS  XNM 19 
XNM CAT  CAT  C  0 1 Y N N 90.472 -17.960 55.416 2.430  0.174  1.363  CAT  XNM 20 
XNM CAU  CAU  C  0 1 Y N N 89.114 -17.707 55.609 2.772  1.084  0.358  CAU  XNM 21 
XNM CAV  CAV  C  0 1 N N N 88.717 -16.453 56.414 4.150  1.603  0.269  CAV  XNM 22 
XNM NAW  NAW  N  0 1 N N N 88.532 -16.510 57.749 5.196  0.761  0.380  NAW  XNM 23 
XNM CAX  CAX  C  0 1 N N N 88.690 -17.794 58.498 6.575  1.243  0.206  CAX  XNM 24 
XNM CAY  CAY  C  0 1 N N N 88.504 -17.560 60.010 7.282  0.338  -0.808 CAY  XNM 25 
XNM CAZ  CAZ  C  0 1 N N N 88.165 -15.270 58.499 4.990  -0.663 0.684  CAZ  XNM 26 
XNM CBA  CBA  C  0 1 N N N 87.058 -15.541 59.532 5.757  -1.497 -0.348 CBA  XNM 27 
XNM NBB  NBB  N  0 1 N N N 87.280 -16.779 60.320 7.163  -1.061 -0.378 NBB  XNM 28 
XNM CBC  CBC  C  0 1 N N N 86.071 -17.628 60.338 7.973  -1.944 -1.228 CBC  XNM 29 
XNM CBD  CBD  C  0 1 N N N 85.314 -17.446 61.660 9.449  -1.803 -0.850 CBD  XNM 30 
XNM OBE  OBE  O  0 1 N N N 85.626 -18.524 62.551 9.646  -2.273 0.485  OBE  XNM 31 
XNM HAC  HAC  H  0 1 N N N 90.431 -27.613 55.761 -9.026 0.948  -0.731 HAC  XNM 32 
XNM HAD  HAD  H  0 1 N N N 89.622 -25.517 54.744 -6.766 1.916  -0.702 HAD  XNM 33 
XNM HAE  HAE  H  0 1 N N N 93.417 -27.931 52.702 -7.438 -2.832 0.456  HAE  XNM 34 
XNM HAF  HAF  H  0 1 N N N 92.606 -25.820 51.680 -5.171 -1.878 0.491  HAF  XNM 35 
XNM HNAK HNAK H  0 0 N N N 91.378 -21.037 53.288 -1.274 -1.292 0.912  HNAK XNM 36 
XNM HAM  HAM  H  0 1 N N N 87.839 -20.368 53.928 -0.229 1.341  -1.181 HAM  XNM 37 
XNM HAN  HAN  H  0 1 N N N 87.106 -18.379 55.213 2.064  2.209  -1.334 HAN  XNM 38 
XNM HAP  HAP  H  0 1 N N N 90.749 -24.949 50.584 -5.077 2.636  -0.700 HAP  XNM 39 
XNM HAQ  HAQ  H  0 1 N N N 89.825 -22.885 49.678 -2.762 3.530  -0.644 HAQ  XNM 40 
XNM HAS  HAS  H  0 1 N N N 91.935 -19.267 54.553 0.879  -1.013 2.219  HAS  XNM 41 
XNM HAT  HAT  H  0 1 N N N 91.208 -17.286 55.828 3.174  -0.149 2.076  HAT  XNM 42 
XNM HAX  HAX  H  0 1 N N N 87.934 -18.512 58.148 6.560  2.268  -0.165 HAX  XNM 43 
XNM HAXA HAXA H  0 0 N N N 89.697 -18.197 58.316 7.099  1.204  1.161  HAXA XNM 44 
XNM HAY  HAY  H  0 1 N N N 88.428 -18.538 60.507 6.820  0.458  -1.788 HAY  XNM 45 
XNM HAYA HAYA H  0 0 N N N 89.376 -17.005 60.386 8.336  0.613  -0.867 HAYA XNM 46 
XNM HAZ  HAZ  H  0 1 N N N 89.056 -14.897 59.025 5.365  -0.882 1.684  HAZ  XNM 47 
XNM HAZA HAZA H  0 0 N N N 87.805 -14.517 57.783 3.927  -0.899 0.629  HAZA XNM 48 
XNM HBA  HBA  H  0 1 N N N 87.023 -14.691 60.230 5.706  -2.551 -0.074 HBA  XNM 49 
XNM HBAA HBAA H  0 0 N N N 86.104 -15.642 58.995 5.312  -1.355 -1.333 HBAA XNM 50 
XNM HBC  HBC  H  0 1 N N N 85.415 -17.341 59.503 7.658  -2.977 -1.083 HBC  XNM 51 
XNM HBCA HBCA H  0 0 N N N 86.367 -18.682 60.233 7.837  -1.666 -2.273 HBCA XNM 52 
XNM HBD  HBD  H  0 1 N N N 85.612 -16.493 62.122 10.057 -2.393 -1.536 HBD  XNM 53 
XNM HBDA HBDA H  0 0 N N N 84.232 -17.438 61.462 9.742  -0.755 -0.914 HBDA XNM 54 
XNM HOBE HOBE H  0 0 N N N 85.155 -18.407 63.368 10.561 -2.213 0.792  HOBE XNM 55 
# 
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 
XNM CAB CLAA SING N N 1  
XNM CAE CAB  DOUB Y N 2  
XNM CAB CAC  SING Y N 3  
XNM CAD CAC  DOUB Y N 4  
XNM CAC HAC  SING N N 5  
XNM CAG CAD  SING Y N 6  
XNM CAD HAD  SING N N 7  
XNM CAF CAE  SING Y N 8  
XNM CAE HAE  SING N N 9  
XNM CAF CAG  DOUB Y N 10 
XNM CAF HAF  SING N N 11 
XNM CAH CAG  SING Y N 12 
XNM CAP CAH  DOUB Y N 13 
XNM CAH NAI  SING Y N 14 
XNM CAJ NAI  DOUB Y N 15 
XNM NAR CAJ  SING Y N 16 
XNM CAJ NAK  SING N N 17 
XNM NAK CAL  SING N N 18 
XNM NAK HNAK SING N N 19 
XNM CAL CAM  DOUB Y N 20 
XNM CAL CAS  SING Y N 21 
XNM CAM CAN  SING Y N 22 
XNM CAM HAM  SING N N 23 
XNM CAN CAU  DOUB Y N 24 
XNM CAN HAN  SING N N 25 
XNM OAO CAV  DOUB N N 26 
XNM CAQ CAP  SING Y N 27 
XNM CAP HAP  SING N N 28 
XNM CAQ NAR  DOUB Y N 29 
XNM CAQ HAQ  SING N N 30 
XNM CAS CAT  DOUB Y N 31 
XNM CAS HAS  SING N N 32 
XNM CAT CAU  SING Y N 33 
XNM CAT HAT  SING N N 34 
XNM CAU CAV  SING N N 35 
XNM CAV NAW  SING N N 36 
XNM NAW CAX  SING N N 37 
XNM NAW CAZ  SING N N 38 
XNM CAX CAY  SING N N 39 
XNM CAX HAX  SING N N 40 
XNM CAX HAXA SING N N 41 
XNM CAY NBB  SING N N 42 
XNM CAY HAY  SING N N 43 
XNM CAY HAYA SING N N 44 
XNM CAZ CBA  SING N N 45 
XNM CAZ HAZ  SING N N 46 
XNM CAZ HAZA SING N N 47 
XNM CBA NBB  SING N N 48 
XNM CBA HBA  SING N N 49 
XNM CBA HBAA SING N N 50 
XNM NBB CBC  SING N N 51 
XNM CBC CBD  SING N N 52 
XNM CBC HBC  SING N N 53 
XNM CBC HBCA SING N N 54 
XNM CBD OBE  SING N N 55 
XNM CBD HBD  SING N N 56 
XNM CBD HBDA SING N N 57 
XNM OBE HOBE SING N N 58 
# 
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 
XNM SMILES           ACDLabs              12.01 "Clc1ccc(cc1)c2nc(ncc2)Nc3ccc(cc3)C(=O)N4CCN(CCO)CC4"                                                                                                   
XNM SMILES_CANONICAL CACTVS               3.370 "OCCN1CCN(CC1)C(=O)c2ccc(Nc3nccc(n3)c4ccc(Cl)cc4)cc2"                                                                                                   
XNM SMILES           CACTVS               3.370 "OCCN1CCN(CC1)C(=O)c2ccc(Nc3nccc(n3)c4ccc(Cl)cc4)cc2"                                                                                                   
XNM SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc(ccc1c2ccnc(n2)Nc3ccc(cc3)C(=O)N4CCN(CC4)CCO)Cl"                                                                                                   
XNM SMILES           "OpenEye OEToolkits" 1.7.0 "c1cc(ccc1c2ccnc(n2)Nc3ccc(cc3)C(=O)N4CCN(CC4)CCO)Cl"                                                                                                   
XNM InChI            InChI                1.03  "InChI=1S/C23H24ClN5O2/c24-19-5-1-17(2-6-19)21-9-10-25-23(27-21)26-20-7-3-18(4-8-20)22(31)29-13-11-28(12-14-29)15-16-30/h1-10,30H,11-16H2,(H,25,26,27)" 
XNM InChIKey         InChI                1.03  HMSMXFYWPQNMCE-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 
XNM "SYSTEMATIC NAME" ACDLabs              12.01 "(4-{[4-(4-chlorophenyl)pyrimidin-2-yl]amino}phenyl)[4-(2-hydroxyethyl)piperazin-1-yl]methanone"  
XNM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
XNM "Create component"     2011-01-14 RCSB 
XNM "Modify aromatic_flag" 2011-06-04 RCSB 
XNM "Modify descriptor"    2011-06-04 RCSB 
# 
