data_CP4
# 
_chem_comp.id                                    CP4 
_chem_comp.name                                  "BIS[5-CHLORO-1H-INDOL-2-YL-CARBONYL-AMINOETHYL]-ETHYLENE GLYCOL" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H24 Cl2 N4 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "CP-526423; 1,2-BIS(2-(5-CHLOROINDOLE-2-CARBONYLAMINO)ETHOXY)ETHANE" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-03-22 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        503.378 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CP4 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1EM6 
_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 
CP4 C0   C0   C  0 1 Y N N -6.128 35.074 73.049 0.518  -0.945 -7.472  C0   CP4 1  
CP4 C1   C1   C  0 1 Y N N -4.867 34.692 73.510 -0.110 0.247  -7.063  C1   CP4 2  
CP4 C2   C2   C  0 1 Y N N -5.814 35.705 71.715 1.444  -1.292 -6.459  C2   CP4 3  
CP4 C3   C3   C  0 1 Y N N -7.310 34.844 73.797 0.158  -1.537 -8.689  C3   CP4 4  
CP4 N4   N4   N  0 1 Y N N -3.947 35.035 72.592 0.424  0.597  -5.846  N4   CP4 5  
CP4 C5   C5   C  0 1 Y N N -4.700 34.042 74.769 -1.079 0.824  -7.879  C5   CP4 6  
CP4 C6   C6   C  0 1 Y N N -4.484 35.622 71.546 1.369  -0.345 -5.487  C6   CP4 7  
CP4 C7   C7   C  0 1 Y N N -7.173 34.198 75.064 -0.791 -0.949 -9.475  C7   CP4 8  
CP4 C8   C8   C  0 1 Y N N -5.884 33.802 75.547 -1.413 0.226  -9.073  C8   CP4 9  
CP4 C9   C9   C  0 1 N N N -3.673 36.110 70.393 2.166  -0.326 -4.252  C9   CP4 10 
CP4 CL10 CL10 CL 0 0 N N N -8.588 33.884 76.023 -1.231 -1.682 -10.986 CL10 CP4 11 
CP4 N11  N11  N  0 1 N N N -4.265 36.746 69.328 2.002  0.670  -3.359  N11  CP4 12 
CP4 O12  O12  O  0 1 N N N -2.452 35.934 70.466 2.973  -1.209 -4.035  O12  CP4 13 
CP4 C13  C13  C  0 1 N N N -3.475 37.303 68.218 2.796  0.689  -2.129  C13  CP4 14 
CP4 C14  C14  C  0 1 N N N -3.663 36.593 66.867 2.419  1.916  -1.297  C14  CP4 15 
CP4 O15  O15  O  0 1 N N N -3.011 35.310 67.003 1.030  1.859  -0.967  O15  CP4 16 
CP4 C16  C16  C  0 1 N N N -1.674 35.224 66.444 0.740  3.026  -0.194  C16  CP4 17 
CP4 C17  C17  C  0 1 N N N -1.497 33.759 65.974 -0.739 3.026  0.193   C17  CP4 18 
CP4 O18  O18  O  0 1 N N N -2.498 33.460 64.983 -1.029 1.860  0.966   O18  CP4 19 
CP4 C19  C19  C  0 1 N N N -2.911 32.076 64.952 -2.418 1.918  1.296   C19  CP4 20 
CP4 C20  C20  C  0 1 N N N -2.218 31.366 63.753 -2.796 0.691  2.128   C20  CP4 21 
CP4 N21  N21  N  0 1 N N N -2.751 31.767 62.436 -2.002 0.671  3.359   N21  CP4 22 
CP4 C22  C22  C  0 1 N N N -2.058 32.599 61.604 -2.166 -0.324 4.252   C22  CP4 23 
CP4 C23  C23  C  0 1 Y N N -2.583 32.981 60.252 -1.369 -0.343 5.487   C23  CP4 24 
CP4 O24  O24  O  0 1 N N N -0.959 33.056 61.908 -2.974 -1.207 4.035   O24  CP4 25 
CP4 N25  N25  N  0 1 Y N N -1.846 33.657 59.390 -0.424 0.598  5.845   N25  CP4 26 
CP4 C26  C26  C  0 1 Y N N -3.793 32.711 59.702 -1.448 -1.287 6.461   C26  CP4 27 
CP4 C27  C27  C  0 1 Y N N -2.502 33.878 58.230 0.111  0.248  7.063   C27  CP4 28 
CP4 C28  C28  C  0 1 Y N N -3.785 33.310 58.318 -0.518 -0.943 7.472   C28  CP4 29 
CP4 C29  C29  C  0 1 Y N N -2.066 34.562 57.056 1.080  0.824  7.878   C29  CP4 30 
CP4 C30  C30  C  0 1 Y N N -4.711 33.375 57.246 -0.162 -1.533 8.692   C30  CP4 31 
CP4 C31  C31  C  0 1 Y N N -2.988 34.637 55.963 1.414  0.227  9.073   C31  CP4 32 
CP4 C32  C32  C  0 1 Y N N -4.295 34.049 56.056 0.792  -0.948 9.475   C32  CP4 33 
CP4 CL33 CL33 CL 0 0 N N N -5.390 34.152 54.706 1.231  -1.681 10.986  CL33 CP4 34 
CP4 H2   H2   H  0 1 N N N -6.472 36.167 70.960 2.095  -2.154 -6.459  H2   CP4 35 
CP4 H3   H3   H  0 1 N N N -8.294 35.154 73.409 0.632  -2.453 -9.007  H3   CP4 36 
CP4 HN4  HN4  H  0 1 N N N -2.944 34.867 72.680 0.179  1.377  -5.324  HN4  CP4 37 
CP4 H5   H5   H  0 1 N N N -3.700 33.738 75.124 -1.568 1.738  -7.575  H5   CP4 38 
CP4 H8   H8   H  0 1 N N N -5.802 33.306 76.529 -2.165 0.676  -9.705  H8   CP4 39 
CP4 H11  H11  H  0 1 N N N -5.282 36.804 69.361 1.358  1.375  -3.532  H11  CP4 40 
CP4 H131 1H13 H  0 0 N N N -3.677 38.394 68.111 2.597  -0.214 -1.553  H131 CP4 41 
CP4 H132 2H13 H  0 0 N N N -2.394 37.331 68.490 3.856  0.733  -2.381  H132 CP4 42 
CP4 H141 1H14 H  0 0 N N N -4.728 36.520 66.545 3.010  1.931  -0.381  H141 CP4 43 
CP4 H142 2H14 H  0 0 N N N -3.300 37.187 65.996 2.619  2.821  -1.872  H142 CP4 44 
CP4 H161 1H16 H  0 0 N N N -1.479 35.973 65.642 1.353  3.026  0.707   H161 CP4 45 
CP4 H162 2H16 H  0 0 N N N -0.876 35.564 67.145 0.961  3.916  -0.783  H162 CP4 46 
CP4 H171 1H17 H  0 0 N N N -0.463 33.552 65.609 -0.959 3.916  0.783   H171 CP4 47 
CP4 H172 2H17 H  0 0 N N N -1.510 33.036 66.822 -1.351 3.026  -0.707  H172 CP4 48 
CP4 H191 1H19 H  0 0 N N N -2.722 31.555 65.919 -2.617 2.822  1.871   H191 CP4 49 
CP4 H192 2H19 H  0 0 N N N -4.020 31.964 64.927 -3.009 1.932  0.381   H192 CP4 50 
CP4 H201 1H20 H  0 0 N N N -1.113 31.515 63.792 -3.855 0.735  2.380   H201 CP4 51 
CP4 H202 2H20 H  0 0 N N N -2.260 30.258 63.873 -2.596 -0.213 1.553   H202 CP4 52 
CP4 H21  H21  H  0 1 N N N -3.652 31.450 62.079 -1.357 1.376  3.532   H21  CP4 53 
CP4 H25  H25  H  0 1 N N N -0.895 33.967 59.593 -0.178 1.378  5.324   H25  CP4 54 
CP4 H26  H26  H  0 1 N N N -4.577 32.151 60.239 -2.103 -2.146 6.464   H26  CP4 55 
CP4 H29  H29  H  0 1 N N N -1.061 35.012 56.996 1.570  1.738  7.574   H29  CP4 56 
CP4 H30  H30  H  0 1 N N N -5.712 32.920 57.334 -0.640 -2.446 9.012   H30  CP4 57 
CP4 H31  H31  H  0 1 N N N -2.687 35.154 55.036 2.166  0.676  9.704   H31  CP4 58 
# 
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 
CP4 C0  C1   DOUB Y N 1  
CP4 C0  C2   SING Y N 2  
CP4 C0  C3   SING Y N 3  
CP4 C1  N4   SING Y N 4  
CP4 C1  C5   SING Y N 5  
CP4 C2  C6   DOUB Y N 6  
CP4 C2  H2   SING N N 7  
CP4 C3  C7   DOUB Y N 8  
CP4 C3  H3   SING N N 9  
CP4 N4  C6   SING Y N 10 
CP4 N4  HN4  SING N N 11 
CP4 C5  C8   DOUB Y N 12 
CP4 C5  H5   SING N N 13 
CP4 C6  C9   SING N N 14 
CP4 C7  C8   SING Y N 15 
CP4 C7  CL10 SING N N 16 
CP4 C8  H8   SING N N 17 
CP4 C9  N11  SING N N 18 
CP4 C9  O12  DOUB N N 19 
CP4 N11 C13  SING N N 20 
CP4 N11 H11  SING N N 21 
CP4 C13 C14  SING N N 22 
CP4 C13 H131 SING N N 23 
CP4 C13 H132 SING N N 24 
CP4 C14 O15  SING N N 25 
CP4 C14 H141 SING N N 26 
CP4 C14 H142 SING N N 27 
CP4 O15 C16  SING N N 28 
CP4 C16 C17  SING N N 29 
CP4 C16 H161 SING N N 30 
CP4 C16 H162 SING N N 31 
CP4 C17 O18  SING N N 32 
CP4 C17 H171 SING N N 33 
CP4 C17 H172 SING N N 34 
CP4 O18 C19  SING N N 35 
CP4 C19 C20  SING N N 36 
CP4 C19 H191 SING N N 37 
CP4 C19 H192 SING N N 38 
CP4 C20 N21  SING N N 39 
CP4 C20 H201 SING N N 40 
CP4 C20 H202 SING N N 41 
CP4 N21 C22  SING N N 42 
CP4 N21 H21  SING N N 43 
CP4 C22 C23  SING N N 44 
CP4 C22 O24  DOUB N N 45 
CP4 C23 N25  SING Y N 46 
CP4 C23 C26  DOUB Y N 47 
CP4 N25 C27  SING Y N 48 
CP4 N25 H25  SING N N 49 
CP4 C26 C28  SING Y N 50 
CP4 C26 H26  SING N N 51 
CP4 C27 C28  DOUB Y N 52 
CP4 C27 C29  SING Y N 53 
CP4 C28 C30  SING Y N 54 
CP4 C29 C31  DOUB Y N 55 
CP4 C29 H29  SING N N 56 
CP4 C30 C32  DOUB Y N 57 
CP4 C30 H30  SING N N 58 
CP4 C31 C32  SING Y N 59 
CP4 C31 H31  SING N N 60 
CP4 C32 CL33 SING N N 61 
# 
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 
CP4 SMILES           ACDLabs              10.04 Clc1cc2cc(nc2cc1)C(=O)NCCOCCOCCNC(=O)c4cc3cc(Cl)ccc3n4                                                                                                                                
CP4 InChI            InChI                1.02b InChI=1/C24H24Cl2N4O4/c25-17-1-3-19-15(11-17)13-21(29-19)23(31)27-5-7-33-9-10-34-8-6-28-24(32)22-14-16-12-18(26)2-4-20(16)30-22/h1-4,11-14,29-30H,5-10H2,(H,27,31)(H,28,32)/f/h27-28H 
CP4 InChIKey         InChI                1.02b MWWXABBBAPKJDX-VEORKLDJCI                                                                                                                                                             
CP4 SMILES_CANONICAL CACTVS               3.341 Clc1ccc2[nH]c(cc2c1)C(=O)NCCOCCOCCNC(=O)c3[nH]c4ccc(Cl)cc4c3                                                                                                                          
CP4 SMILES           CACTVS               3.341 Clc1ccc2[nH]c(cc2c1)C(=O)NCCOCCOCCNC(=O)c3[nH]c4ccc(Cl)cc4c3                                                                                                                          
CP4 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc2c(cc1Cl)cc([nH]2)C(=O)NCCOCCOCCNC(=O)c3cc4cc(ccc4[nH]3)Cl                                                                                                                        
CP4 SMILES           "OpenEye OEToolkits" 1.5.0 c1cc2c(cc1Cl)cc([nH]2)C(=O)NCCOCCOCCNC(=O)c3cc4cc(ccc4[nH]3)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 
CP4 "SYSTEMATIC NAME" ACDLabs              10.04 "N,N'-[ethane-1,2-diylbis(oxyethane-2,1-diyl)]bis(5-chloro-1H-indole-2-carboxamide)"                    
CP4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 5-chloro-N-[2-[2-[2-[(5-chloro-1H-indol-2-yl)carbonylamino]ethoxy]ethoxy]ethyl]-1H-indole-2-carboxamide 
# 
