data_UCB
# 
_chem_comp.id                                    UCB 
_chem_comp.name                                  1-(CYCLOHEPTYLMETHYL)-4-{[(2,7-DICHLORO-9H-XANTHEN-9-YL)CARBONYL]AMINO}-1-ETHYLPIPERIDINIUM 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H37 Cl2 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         UCB35625 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2004-12-07 
_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                        516.522 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     UCB 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1Y5D 
_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 
UCB N1   N1   N  1 1 N N N 63.912 5.616  29.209 -1.804 1.094  -1.909 N1   UCB 1  
UCB N2   N2   N  0 1 N N N 65.391 8.576  27.646 -1.203 2.870  1.281  N2   UCB 2  
UCB C1   C1   C  0 1 Y N N 67.940 9.936  25.284 0.794  5.560  2.117  C1   UCB 3  
UCB C2   C2   C  0 1 N N N 66.030 9.210  26.612 -0.423 3.421  2.279  C2   UCB 4  
UCB C3   C3   C  0 1 N N N 66.022 7.686  28.625 -1.241 1.448  0.998  C3   UCB 5  
UCB C4   C4   C  0 1 N N N 64.594 4.637  30.171 -1.818 -0.417 -2.143 C4   UCB 6  
UCB C5   C5   C  0 1 N N N 63.831 7.032  29.749 -0.434 1.569  -1.416 C5   UCB 7  
UCB C6   C6   C  0 1 N N N 64.171 6.472  33.358 1.772  -1.075 -3.412 C6   UCB 8  
UCB C7   C7   C  0 1 Y N N 70.156 5.989  27.063 -2.098 5.953  6.275  C7   UCB 9  
UCB C8   C8   C  0 1 N N N 62.709 3.857  31.991 -0.890 -2.245 -3.636 C8   UCB 10 
UCB C9   C9   C  0 1 Y N N 70.043 6.888  28.124 -2.912 5.304  5.349  C9   UCB 11 
UCB C10  C10  C  0 1 N N N 65.220 7.653  29.936 -0.141 1.087  0.002  C10  UCB 12 
UCB C11  C11  C  0 1 Y N N 68.559 10.789 22.699 3.299  6.719  1.618  C11  UCB 13 
UCB C12  C12  C  0 1 N N N 67.553 9.414  26.662 -0.539 4.914  2.392  C12  UCB 14 
UCB C13  C13  C  0 1 Y N N 69.470 6.242  25.873 -0.785 6.278  5.940  C13  UCB 15 
UCB C14  C14  C  0 1 N N N 62.798 6.232  33.998 1.989  -2.498 -2.875 C14  UCB 16 
UCB C15  C15  C  0 1 Y N N 69.222 8.011  27.997 -2.411 4.975  4.089  C15  UCB 17 
UCB C16  C16  C  0 1 N N N 66.099 6.260  28.059 -2.623 1.046  0.489  C16  UCB 18 
UCB C17  C17  C  0 1 N N N 64.701 5.636  27.897 -2.907 1.516  -0.935 C17  UCB 19 
UCB C18  C18  C  0 1 N N N 61.484 4.718  32.362 -0.453 -3.279 -2.602 C18  UCB 20 
UCB C19  C19  C  0 1 N N N 61.677 6.114  32.961 0.908  -3.053 -1.949 C19  UCB 21 
UCB C20  C20  C  0 1 Y N N 68.120 8.980  24.270 1.494  6.205  3.142  C20  UCB 22 
UCB C21  C21  C  0 1 N N N 64.101 4.431  31.639 -0.787 -0.771 -3.217 C21  UCB 23 
UCB C22  C22  C  0 1 Y N N 68.054 11.300 25.006 1.360  5.510  0.835  C22  UCB 24 
UCB C23  C23  C  0 1 N N N 64.817 5.217  32.764 0.616  -0.302 -2.783 C23  UCB 25 
UCB C24  C24  C  0 1 Y N N 68.637 7.360  25.735 -0.284 5.954  4.676  C24  UCB 26 
UCB C25  C25  C  0 1 Y N N 68.368 11.728 23.715 2.606  6.088  0.587  C25  UCB 27 
UCB C26  C26  C  0 1 Y N N 68.473 8.220  26.833 -1.089 5.293  3.742  C26  UCB 28 
UCB C27  C27  C  0 1 N N N 62.511 5.091  28.911 -2.080 1.765  -3.261 C27  UCB 29 
UCB C28  C28  C  0 1 Y N N 68.434 9.429  22.982 2.745  6.778  2.895  C28  UCB 30 
UCB O1   O1   O  0 1 N N N 65.354 9.670  25.723 0.321  2.814  3.041  O1   UCB 31 
UCB O2   O2   O  0 1 N N N 68.005 7.649  24.561 1.017  6.321  4.427  O2   UCB 32 
UCB CL1  CL1  CL 0 0 N N N 70.917 6.622  29.586 -4.535 4.905  5.760  CL1  UCB 33 
UCB CL2  CL2  CL 0 0 N N N 68.513 13.412 23.372 3.289  6.016  -0.991 CL2  UCB 34 
UCB C29  C29  C  0 1 N N N ?      ?      ?      -3.417 1.292  -3.788 C29  UCB 35 
UCB H25  H25  H  0 1 N N N 64.389 8.524  27.528 -1.778 3.490  0.718  H25  UCB 36 
UCB H32  H32  H  0 1 N N N 67.021 8.080  28.904 -1.045 0.953  1.956  H32  UCB 37 
UCB H2   H2   H  0 1 N N N 65.673 4.889  30.249 -1.585 -0.892 -1.186 H2   UCB 38 
UCB H12  H12  H  0 1 N N N 64.582 3.643  29.657 -2.832 -0.684 -2.452 H12  UCB 39 
UCB H7   H7   H  0 1 N N N 63.263 7.684  29.049 -0.440 2.664  -1.463 H7   UCB 40 
UCB H16  H16  H  0 1 N N N 63.262 7.031  30.698 0.314  1.193  -2.123 H16  UCB 41 
UCB H3   H3   H  0 1 N N N 64.857 6.853  34.157 2.698  -0.508 -3.250 H3   UCB 42 
UCB H21  H21  H  0 1 N N N 64.123 7.296  32.616 1.644  -1.109 -4.501 H21  UCB 43 
UCB H5   H5   H  0 1 N N N 70.804 5.102  27.142 -2.490 6.207  7.255  H5   UCB 44 
UCB H9   H9   H  0 1 N N N 62.406 3.135  31.196 -0.314 -2.399 -4.556 H9   UCB 45 
UCB H27  H27  H  0 1 N N N 62.868 3.215  32.897 -1.930 -2.460 -3.915 H27  UCB 46 
UCB H6   H6   H  0 1 N N N 65.107 8.695  30.322 -0.020 -0.003 -0.010 H6   UCB 47 
UCB H20  H20  H  0 1 N N N 65.796 7.104  30.715 0.820  1.502  0.330  H20  UCB 48 
UCB H30  H30  H  0 1 N N N 68.807 11.110 21.674 4.269  7.165  1.422  H30  UCB 49 
UCB H17  H17  H  0 1 N N N 67.761 10.185 27.439 -1.248 5.254  1.626  H17  UCB 50 
UCB H29  H29  H  0 1 N N N 69.596 5.556  25.021 -0.158 6.787  6.668  H29  UCB 51 
UCB H1   H1   H  0 1 N N N 62.814 5.339  34.664 2.937  -2.508 -2.321 H1   UCB 52 
UCB H28  H28  H  0 1 N N N 62.574 7.112  34.652 2.137  -3.182 -3.720 H28  UCB 53 
UCB H18  H18  H  0 1 N N N 69.159 8.735  28.824 -3.058 4.465  3.381  H18  UCB 54 
UCB H11  H11  H  0 1 N N N 66.776 5.633  28.679 -3.402 1.435  1.156  H11  UCB 55 
UCB H14  H14  H  0 1 N N N 66.580 6.284  27.055 -2.705 -0.048 0.522  H14  UCB 56 
UCB H8   H8   H  0 1 N N N 64.164 6.241  27.132 -3.849 1.100  -1.310 H8   UCB 57 
UCB H23  H23  H  0 1 N N N 64.789 4.605  27.482 -2.966 2.611  -0.977 H23  UCB 58 
UCB H19  H19  H  0 1 N N N 60.788 4.811  31.497 -0.444 -4.260 -3.095 H19  UCB 59 
UCB H24  H24  H  0 1 N N N 60.878 4.129  33.096 -1.211 -3.350 -1.812 H24  UCB 60 
UCB H15  H15  H  0 1 N N N 60.714 6.409  33.448 1.254  -4.013 -1.545 H15  UCB 61 
UCB H34  H34  H  0 1 N N N 61.819 6.869  32.158 0.794  -2.403 -1.074 H34  UCB 62 
UCB H33  H33  H  0 1 N N N 64.687 3.464  31.778 -1.057 -0.185 -4.106 H33  UCB 63 
UCB H13  H13  H  0 1 N N N 67.886 12.034 25.810 0.835  5.018  0.020  H13  UCB 64 
UCB H10  H10  H  0 1 N N N 65.850 5.482  32.433 0.712  -0.311 -1.691 H10  UCB 65 
UCB H31  H31  H  0 1 N N N 64.968 4.531  33.636 0.714  0.755  -3.065 H31  UCB 66 
UCB H22  H22  H  0 1 N N N 62.559 4.043  28.537 -2.071 2.845  -3.091 H22  UCB 67 
UCB H26  H26  H  0 1 N N N 61.914 5.099  29.840 -1.261 1.489  -3.931 H26  UCB 68 
UCB H4   H4   H  0 1 N N N 68.588 8.691  22.178 3.290  7.276  3.692  H4   UCB 69 
UCB H291 1H29 H  0 0 N N N 0.364  -0.043 -1.053 -3.630 1.761  -4.754 H291 UCB 70 
UCB H292 2H29 H  0 0 N N N -1.024 -0.384 -0.218 -3.425 0.206  -3.930 H292 UCB 71 
UCB H293 3H29 H  0 0 N N N -0.315 1.046  0.225  -4.228 1.551  -3.100 H293 UCB 72 
# 
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 
UCB N1  C4   SING N N 1  
UCB N1  C5   SING N N 2  
UCB N1  C17  SING N N 3  
UCB N1  C27  SING N N 4  
UCB N2  C2   SING N N 5  
UCB N2  C3   SING N N 6  
UCB N2  H25  SING N N 7  
UCB C1  C12  SING N N 8  
UCB C1  C20  DOUB Y N 9  
UCB C1  C22  SING Y N 10 
UCB C2  C12  SING N N 11 
UCB C2  O1   DOUB N N 12 
UCB C3  C10  SING N N 13 
UCB C3  C16  SING N N 14 
UCB C3  H32  SING N N 15 
UCB C4  C21  SING N N 16 
UCB C4  H2   SING N N 17 
UCB C4  H12  SING N N 18 
UCB C5  C10  SING N N 19 
UCB C5  H7   SING N N 20 
UCB C5  H16  SING N N 21 
UCB C6  C14  SING N N 22 
UCB C6  C23  SING N N 23 
UCB C6  H3   SING N N 24 
UCB C6  H21  SING N N 25 
UCB C7  C9   DOUB Y N 26 
UCB C7  C13  SING Y N 27 
UCB C7  H5   SING N N 28 
UCB C8  C18  SING N N 29 
UCB C8  C21  SING N N 30 
UCB C8  H9   SING N N 31 
UCB C8  H27  SING N N 32 
UCB C9  C15  SING Y N 33 
UCB C9  CL1  SING N N 34 
UCB C10 H6   SING N N 35 
UCB C10 H20  SING N N 36 
UCB C11 C25  SING Y N 37 
UCB C11 C28  DOUB Y N 38 
UCB C11 H30  SING N N 39 
UCB C12 C26  SING N N 40 
UCB C12 H17  SING N N 41 
UCB C13 C24  DOUB Y N 42 
UCB C13 H29  SING N N 43 
UCB C14 C19  SING N N 44 
UCB C14 H1   SING N N 45 
UCB C14 H28  SING N N 46 
UCB C15 C26  DOUB Y N 47 
UCB C15 H18  SING N N 48 
UCB C16 C17  SING N N 49 
UCB C16 H11  SING N N 50 
UCB C16 H14  SING N N 51 
UCB C17 H8   SING N N 52 
UCB C17 H23  SING N N 53 
UCB C18 C19  SING N N 54 
UCB C18 H19  SING N N 55 
UCB C18 H24  SING N N 56 
UCB C19 H15  SING N N 57 
UCB C19 H34  SING N N 58 
UCB C20 C28  SING Y N 59 
UCB C20 O2   SING N N 60 
UCB C21 C23  SING N N 61 
UCB C21 H33  SING N N 62 
UCB C22 C25  DOUB Y N 63 
UCB C22 H13  SING N N 64 
UCB C23 H10  SING N N 65 
UCB C23 H31  SING N N 66 
UCB C24 C26  SING Y N 67 
UCB C24 O2   SING N N 68 
UCB C25 CL2  SING N N 69 
UCB C27 C29  SING N N 70 
UCB C27 H22  SING N N 71 
UCB C27 H26  SING N N 72 
UCB C28 H4   SING N N 73 
UCB C29 H291 SING N N 74 
UCB C29 H292 SING N N 75 
UCB C29 H293 SING N N 76 
# 
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 
UCB SMILES           ACDLabs              10.04 Clc5cc2c(Oc1ccc(Cl)cc1C2C(=O)NC4CC[N+](CC)(CC3CCCCCC3)CC4)cc5 
UCB InChI            InChI                1.02b 
InChI=1/C29H36Cl2N2O2/c1-2-33(19-20-7-5-3-4-6-8-20)15-13-23(14-16-33)32-29(34)28-24-17-21(30)9-11-26(24)35-27-12-10-22(31)18-25(27)28/h9-12,17-18,20,23,28H,2-8,13-16,19H2,1H3/p+1/t23-,33-/fC29H37Cl2N2O2/h32H/q+1 
UCB InChIKey         InChI                1.02b ZTXGBIXSMSZDOC-VOMZCZIQDA 
UCB SMILES_CANONICAL CACTVS               3.341 CC[N@@+]1(CC[C@@H](CC1)NC(=O)[C@H]2c3cc(Cl)ccc3Oc4ccc(Cl)cc24)CC5CCCCCC5 
UCB SMILES           CACTVS               3.341 CC[N+]1(CC[CH](CC1)NC(=O)[CH]2c3cc(Cl)ccc3Oc4ccc(Cl)cc24)CC5CCCCCC5 
UCB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC[N+]1(CCC(CC1)NC(=O)C2c3cc(ccc3Oc4c2cc(cc4)Cl)Cl)CC5CCCCCC5 
UCB SMILES           "OpenEye OEToolkits" 1.5.0 CC[N+]1(CCC(CC1)NC(=O)C2c3cc(ccc3Oc4c2cc(cc4)Cl)Cl)CC5CCCCCC5 
# 
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 
UCB "SYSTEMATIC NAME" ACDLabs              10.04 trans-1-(cycloheptylmethyl)-4-{[(2,7-dichloro-9H-xanthen-9-yl)carbonyl]amino}-1-ethylpiperidinium 
UCB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2,7-dichloro-N-[1-(cycloheptylmethyl)-1-ethyl-piperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide     
# 
