data_E94
# 
_chem_comp.id                                    E94 
_chem_comp.name                                  "4-(3-chlorophenyl)-5-{2-[(3-hydroxyphenyl)amino]pyrimidin-4-yl}-2-{[2-(piperidin-1-yl)ethyl]amino}thiophene-3-carbonitrile" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H27 Cl N6 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-07-09 
_chem_comp.pdbx_modified_date                    2012-08-24 
_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                        531.072 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     E94 
_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        4FV7 
_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 
E94 N3  N3  N  0 1 N N N 13.024 5.161  17.190 -2.311  -4.144 0.489  N3  E94 1  
E94 C18 C18 C  0 1 N N N 14.099 5.279  16.819 -2.052  -3.039 0.441  C18 E94 2  
E94 C17 C17 C  0 1 Y N N 15.426 5.419  16.300 -1.725  -1.646 0.380  C17 E94 3  
E94 C7  C7  C  0 1 Y N N 16.618 4.837  16.852 -0.368  -1.143 0.374  C7  E94 4  
E94 C3  C3  C  0 1 Y N N 16.633 4.219  18.208 0.832   -2.009 0.429  C3  E94 5  
E94 C2  C2  C  0 1 Y N N 15.610 3.358  18.601 1.114   -2.882 -0.621 C2  E94 6  
E94 C4  C4  C  0 1 Y N N 17.685 4.468  19.087 1.688   -1.950 1.529  C4  E94 7  
E94 C5  C5  C  0 1 Y N N 17.719 3.855  20.330 2.805   -2.759 1.575  C5  E94 8  
E94 C6  C6  C  0 1 Y N N 16.694 3.008  20.725 3.077   -3.627 0.533  C6  E94 9  
E94 C1  C1  C  0 1 Y N N 15.643 2.791  19.857 2.235   -3.687 -0.564 C1  E94 10 
E94 CL  CL  CL 0 0 N N N 14.315 1.779  20.361 2.588   -4.775 -1.870 CL  E94 11 
E94 C9  C9  C  0 1 Y N N 15.645 6.120  15.092 -2.667  -0.650 0.317  C9  E94 12 
E94 N1  N1  N  0 1 N N N 14.692 6.756  14.303 -4.030  -0.868 0.304  N1  E94 13 
E94 C10 C10 C  0 1 N N N 15.084 7.598  13.180 -4.952  0.268  0.234  C10 E94 14 
E94 C11 C11 C  0 1 N N N 15.698 8.924  13.604 -6.394  -0.244 0.234  C11 E94 15 
E94 N2  N2  N  0 1 N N N 16.334 9.682  12.467 -7.319  0.895  0.163  N2  E94 16 
E94 C16 C16 C  0 1 N N N 17.321 10.698 12.958 -8.703  0.464  0.398  C16 E94 17 
E94 C15 C15 C  0 1 N N N 18.023 11.377 11.800 -9.616  1.690  0.463  C15 E94 18 
E94 C14 C14 C  0 1 N N N 17.026 12.033 10.862 -9.519  2.462  -0.856 C14 E94 19 
E94 C13 C13 C  0 1 N N N 15.969 11.037 10.411 -8.060  2.857  -1.102 C13 E94 20 
E94 C12 C12 C  0 1 N N N 15.314 10.339 11.587 -7.192  1.597  -1.120 C12 E94 21 
E94 S   S   S  0 1 Y N N 17.321 6.018  14.669 -1.940  0.889  0.256  S   E94 22 
E94 C8  C8  C  0 1 Y N N 17.711 5.039  16.045 -0.319  0.220  0.311  C8  E94 23 
E94 C19 C19 C  0 1 Y N N 19.101 4.560  15.988 0.919   1.016  0.294  C19 E94 24 
E94 C22 C22 C  0 1 Y N N 19.436 3.336  16.548 0.865   2.417  0.228  C22 E94 25 
E94 C21 C21 C  0 1 Y N N 20.740 2.933  16.318 2.053   3.120  0.214  C21 E94 26 
E94 N5  N5  N  0 1 Y N N 21.647 3.646  15.626 3.200   2.458  0.262  N5  E94 27 
E94 C20 C20 C  0 1 Y N N 21.216 4.818  15.142 3.224   1.134  0.323  C20 E94 28 
E94 N4  N4  N  0 1 Y N N 19.976 5.307  15.297 2.111   0.418  0.345  N4  E94 29 
E94 N6  N6  N  0 1 N N N 22.088 5.581  14.432 4.446   0.483  0.378  N6  E94 30 
E94 C23 C23 C  0 1 Y N N 21.959 6.727  13.616 5.632   1.210  0.240  C23 E94 31 
E94 C28 C28 C  0 1 Y N N 20.763 7.070  12.993 6.773   0.817  0.928  C28 E94 32 
E94 C27 C27 C  0 1 Y N N 20.621 8.322  12.402 7.946   1.532  0.787  C27 E94 33 
E94 C26 C26 C  0 1 Y N N 21.655 9.247  12.451 7.988   2.641  -0.037 C26 E94 34 
E94 C25 C25 C  0 1 Y N N 22.844 8.909  13.084 6.851   3.039  -0.726 C25 E94 35 
E94 O   O   O  0 1 N N N 23.834 9.837  13.269 6.894   4.130  -1.535 O   E94 36 
E94 C24 C24 C  0 1 Y N N 23.005 7.645  13.636 5.672   2.324  -0.588 C24 E94 37 
E94 H2  H2  H  0 1 N N N 14.797 3.136  17.926 0.457   -2.930 -1.477 H2  E94 38 
E94 H3  H3  H  0 1 N N N 18.478 5.142  18.799 1.477   -1.273 2.343  H3  E94 39 
E94 H4  H4  H  0 1 N N N 18.550 4.038  20.996 3.468   -2.714 2.426  H4  E94 40 
E94 H5  H5  H  0 1 N N N 16.718 2.528  21.692 3.953   -4.258 0.574  H5  E94 41 
E94 H6  H6  H  0 1 N N N 14.155 7.334  14.917 -4.377  -1.773 0.341  H6  E94 42 
E94 H7  H7  H  0 1 N N N 14.191 7.806  12.572 -4.797  0.916  1.097  H7  E94 43 
E94 H8  H8  H  0 1 N N N 15.821 7.050  12.574 -4.767  0.831  -0.681 H8  E94 44 
E94 H9  H9  H  0 1 N N N 16.468 8.724  14.363 -6.549  -0.892 -0.629 H9  E94 45 
E94 H10 H10 H  0 1 N N N 14.906 9.551  14.041 -6.579  -0.807 1.148  H10 E94 46 
E94 H20 H20 H  0 1 N N N 18.070 10.196 13.588 -9.024  -0.186 -0.415 H20 E94 47 
E94 H19 H19 H  0 1 N N N 16.791 11.457 13.552 -8.758  -0.080 1.342  H19 E94 48 
E94 H18 H18 H  0 1 N N N 18.601 10.626 11.241 -10.645 1.369  0.622  H18 E94 49 
E94 H17 H17 H  0 1 N N N 18.704 12.146 12.194 -9.304  2.334  1.285  H17 E94 50 
E94 H15 H15 H  0 1 N N N 17.560 12.416 9.980  -9.868  1.832  -1.674 H15 E94 51 
E94 H16 H16 H  0 1 N N N 16.535 12.867 11.384 -10.136 3.359  -0.799 H16 E94 52 
E94 H14 H14 H  0 1 N N N 15.196 11.572 9.839  -7.978  3.370  -2.060 H14 E94 53 
E94 H13 H13 H  0 1 N N N 16.443 10.281 9.768  -7.723  3.519  -0.304 H13 E94 54 
E94 H12 H12 H  0 1 N N N 14.755 11.080 12.178 -6.150  1.876  -1.280 H12 E94 55 
E94 H11 H11 H  0 1 N N N 14.621 9.573  11.209 -7.520  0.942  -1.927 H11 E94 56 
E94 H22 H22 H  0 1 N N N 18.735 2.744  17.118 -0.083  2.932  0.189  H22 E94 57 
E94 H21 H21 H  0 1 N N N 21.051 1.981  16.722 2.048   4.199  0.164  H21 E94 58 
E94 H23 H23 H  0 1 N N N 23.032 5.259  14.503 4.478   -0.477 0.512  H23 E94 59 
E94 H28 H28 H  0 1 N N N 19.945 6.365  12.968 6.743   -0.049 1.573  H28 E94 60 
E94 H27 H27 H  0 1 N N N 19.699 8.576  11.901 8.833   1.225  1.323  H27 E94 61 
E94 H26 H26 H  0 1 N N N 21.536 10.221 12.001 8.907   3.198  -0.144 H26 E94 62 
E94 H25 H25 H  0 1 N N N 24.569 9.432  13.715 7.138   3.932  -2.449 H25 E94 63 
E94 H24 H24 H  0 1 N N N 23.949 7.372  14.084 4.788   2.629  -1.127 H24 E94 64 
# 
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 
E94 C13 C14 SING N N 1  
E94 C13 C12 SING N N 2  
E94 C14 C15 SING N N 3  
E94 C12 N2  SING N N 4  
E94 C15 C16 SING N N 5  
E94 C27 C26 DOUB Y N 6  
E94 C27 C28 SING Y N 7  
E94 C26 C25 SING Y N 8  
E94 N2  C16 SING N N 9  
E94 N2  C11 SING N N 10 
E94 C28 C23 DOUB Y N 11 
E94 C25 O   SING N N 12 
E94 C25 C24 DOUB Y N 13 
E94 C10 C11 SING N N 14 
E94 C10 N1  SING N N 15 
E94 C23 C24 SING Y N 16 
E94 C23 N6  SING N N 17 
E94 N1  C9  SING N N 18 
E94 N6  C20 SING N N 19 
E94 S   C9  SING Y N 20 
E94 S   C8  SING Y N 21 
E94 C9  C17 DOUB Y N 22 
E94 C20 N4  DOUB Y N 23 
E94 C20 N5  SING Y N 24 
E94 N4  C19 SING Y N 25 
E94 N5  C21 DOUB Y N 26 
E94 C19 C8  SING N N 27 
E94 C19 C22 DOUB Y N 28 
E94 C8  C7  DOUB Y N 29 
E94 C17 C18 SING N N 30 
E94 C17 C7  SING Y N 31 
E94 C21 C22 SING Y N 32 
E94 C18 N3  TRIP N N 33 
E94 C7  C3  SING N N 34 
E94 C3  C2  DOUB Y N 35 
E94 C3  C4  SING Y N 36 
E94 C2  C1  SING Y N 37 
E94 C4  C5  DOUB Y N 38 
E94 C1  CL  SING N N 39 
E94 C1  C6  DOUB Y N 40 
E94 C5  C6  SING Y N 41 
E94 C2  H2  SING N N 42 
E94 C4  H3  SING N N 43 
E94 C5  H4  SING N N 44 
E94 C6  H5  SING N N 45 
E94 N1  H6  SING N N 46 
E94 C10 H7  SING N N 47 
E94 C10 H8  SING N N 48 
E94 C11 H9  SING N N 49 
E94 C11 H10 SING N N 50 
E94 C16 H20 SING N N 51 
E94 C16 H19 SING N N 52 
E94 C15 H18 SING N N 53 
E94 C15 H17 SING N N 54 
E94 C14 H15 SING N N 55 
E94 C14 H16 SING N N 56 
E94 C13 H14 SING N N 57 
E94 C13 H13 SING N N 58 
E94 C12 H12 SING N N 59 
E94 C12 H11 SING N N 60 
E94 C22 H22 SING N N 61 
E94 C21 H21 SING N N 62 
E94 N6  H23 SING N N 63 
E94 C28 H28 SING N N 64 
E94 C27 H27 SING N N 65 
E94 C26 H26 SING N N 66 
E94 O   H25 SING N N 67 
E94 C24 H24 SING N N 68 
# 
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 
E94 SMILES           ACDLabs              12.01 "Clc5cccc(c2c(sc(NCCN1CCCCC1)c2C#N)c3nc(ncc3)Nc4cccc(O)c4)c5"                                                                                                                             
E94 InChI            InChI                1.03  "InChI=1S/C28H27ClN6OS/c29-20-7-4-6-19(16-20)25-23(18-30)27(31-12-15-35-13-2-1-3-14-35)37-26(25)24-10-11-32-28(34-24)33-21-8-5-9-22(36)17-21/h4-11,16-17,31,36H,1-3,12-15H2,(H,32,33,34)" 
E94 InChIKey         InChI                1.03  PNULACZBCYZZLG-UHFFFAOYSA-N                                                                                                                                                               
E94 SMILES_CANONICAL CACTVS               3.370 "Oc1cccc(Nc2nccc(n2)c3sc(NCCN4CCCCC4)c(C#N)c3c5cccc(Cl)c5)c1"                                                                                                                             
E94 SMILES           CACTVS               3.370 "Oc1cccc(Nc2nccc(n2)c3sc(NCCN4CCCCC4)c(C#N)c3c5cccc(Cl)c5)c1"                                                                                                                             
E94 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)Cl)c2c(c(sc2c3ccnc(n3)Nc4cccc(c4)O)NCCN5CCCCC5)C#N"                                                                                                                           
E94 SMILES           "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)Cl)c2c(c(sc2c3ccnc(n3)Nc4cccc(c4)O)NCCN5CCCCC5)C#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 
E94 "SYSTEMATIC NAME" ACDLabs              12.01 "4-(3-chlorophenyl)-5-{2-[(3-hydroxyphenyl)amino]pyrimidin-4-yl}-2-{[2-(piperidin-1-yl)ethyl]amino}thiophene-3-carbonitrile" 
E94 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-(3-chlorophenyl)-5-[2-[(3-hydroxyphenyl)amino]pyrimidin-4-yl]-2-(2-piperidin-1-ylethylamino)thiophene-3-carbonitrile"     
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
E94 "Create component" 2012-07-09 RCSB 
E94 "Initial release"  2012-08-24 RCSB 
# 
