data_I1H
# 
_chem_comp.id                                    I1H 
_chem_comp.name                                  3-[2-(2,4-DICHLOROPHENYL)ETHOXY]-4-METHOXY-N-[(1-PYRIDIN-4-YLPIPERIDIN-4-YL)METHYL]BENZAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H29 Cl2 N3 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-03-14 
_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                        514.443 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     I1H 
_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        2BMG 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
I1H C1   C1   C  0 1 Y N N 3.812  7.990  25.307 -1.598 3.893  0.256  C1   I1H 1  
I1H C2   C2   C  0 1 Y N N 5.028  7.578  24.588 -2.307 2.693  0.277  C2   I1H 2  
I1H C3   C3   C  0 1 Y N N 4.991  6.493  23.585 -1.629 1.492  0.355  C3   I1H 3  
I1H C4   C4   C  0 1 Y N N 3.746  5.779  23.314 -0.234 1.484  0.423  C4   I1H 4  
I1H C5   C5   C  0 1 Y N N 2.526  6.132  24.059 0.470  2.690  0.406  C5   I1H 5  
I1H C6   C6   C  0 1 Y N N 2.566  7.238  25.034 -0.211 3.885  0.324  C6   I1H 6  
I1H O7   O7   O  0 1 N N N 3.928  9.068  26.204 -2.266 5.073  0.174  O7   I1H 7  
I1H O8   O8   O  0 1 N N N 6.162  8.269  24.907 -3.665 2.704  0.211  O8   I1H 8  
I1H C9   C9   C  0 1 N N N 7.403  7.587  24.937 -4.092 1.341  0.241  C9   I1H 9  
I1H C10  C10  C  0 1 N N N 8.252  8.602  25.660 -5.619 1.282  0.169  C10  I1H 10 
I1H C13  C13  C  0 1 Y N N 9.665  8.160  25.845 -6.069 -0.156 0.202  C13  I1H 11 
I1H C16  C16  C  0 1 Y N N 10.095 7.548  27.106 -6.530 -0.709 1.381  C16  I1H 12 
I1H C17  C17  C  0 1 Y N N 11.506 7.212  27.349 -6.942 -2.028 1.412  C17  I1H 13 
I1H C18  C18  C  0 1 Y N N 12.493 7.454  26.290 -6.893 -2.795 0.261  C18  I1H 14 
I1H C19  C19  C  0 1 Y N N 12.068 8.034  25.029 -6.432 -2.242 -0.919 C19  I1H 15 
I1H C20  C20  C  0 1 Y N N 10.674 8.395  24.824 -6.025 -0.920 -0.951 C20  I1H 16 
I1H CL21 CL21 CL 0 0 N N N 10.297 9.149  23.375 -5.446 -0.225 -2.432 CL21 I1H 17 
I1H CL22 CL22 CL 0 0 N N N 14.131 7.096  26.502 -7.412 -4.452 0.300  CL22 I1H 18 
I1H C23  C23  C  0 1 N N N 3.717  4.800  22.257 0.495  0.203  0.511  C23  I1H 19 
I1H N24  N24  N  0 1 N N N 4.849  4.055  22.133 1.842  0.197  0.576  N24  I1H 20 
I1H C25  C25  C  0 1 N N N 4.818  3.192  20.958 2.565  -1.073 0.663  C25  I1H 21 
I1H C26  C26  C  0 1 N N N 5.857  3.634  19.930 4.069  -0.801 0.724  C26  I1H 22 
I1H C29  C29  C  0 1 N N N 7.264  3.301  20.413 4.821  -2.118 0.941  C29  I1H 23 
I1H C30  C30  C  0 1 N N N 8.351  3.598  19.381 6.327  -1.853 0.886  C30  I1H 24 
I1H N31  N31  N  0 1 N N N 8.023  2.894  18.106 6.691  -1.326 -0.433 N31  I1H 25 
I1H C32  C32  C  0 1 N N N 6.689  3.252  17.561 6.052  -0.013 -0.570 C32  I1H 26 
I1H C33  C33  C  0 1 N N N 5.649  2.891  18.609 4.531  -0.176 -0.596 C33  I1H 27 
I1H C43  C43  C  0 1 Y N N 8.817  1.895  17.526 8.064  -1.103 -0.410 C43  I1H 28 
I1H C44  C44  C  0 1 Y N N 10.162 1.612  18.044 8.726  -0.597 -1.529 C44  I1H 29 
I1H C45  C45  C  0 1 Y N N 10.904 0.499  17.488 10.088 -0.390 -1.465 C45  I1H 30 
I1H N46  N46  N  0 1 Y N N 10.301 -0.243 16.475 10.763 -0.665 -0.365 N46  I1H 31 
I1H C47  C47  C  0 1 Y N N 9.047  -0.017 15.914 10.173 -1.144 0.714  C47  I1H 32 
I1H C48  C48  C  0 1 Y N N 8.269  1.076  16.433 8.814  -1.374 0.734  C48  I1H 33 
I1H O52  O52  O  0 1 N N N 2.734  4.668  21.527 -0.118 -0.846 0.525  O52  I1H 34 
I1H C7   C7   C  0 1 N N N 2.783  9.903  26.438 -1.279 6.107  0.179  C7   I1H 35 
I1H H3   H3   H  0 1 N N N 5.890  6.227  23.049 -2.177 0.561  0.367  H3   I1H 36 
I1H H5   H5   H  0 1 N N N 1.609  5.586  23.893 1.549  2.687  0.458  H5   I1H 37 
I1H H6   H6   H  0 1 N N N 1.663  7.506  25.562 0.334  4.817  0.311  H6   I1H 38 
I1H H9C1 1H9C H  0 0 N N N 7.786  7.292  23.949 -3.667 0.808  -0.610 H9C1 I1H 39 
I1H H9C2 2H9C H  0 0 N N N 7.346  6.626  25.470 -3.753 0.875  1.167  H9C2 I1H 40 
I1H H101 1H10 H  0 0 N N N 7.817  8.742  26.661 -6.043 1.815  1.021  H101 I1H 41 
I1H H102 2H10 H  0 0 N N N 8.256  9.531  25.071 -5.957 1.748  -0.756 H102 I1H 42 
I1H H16  H16  H  0 1 N N N 9.362  7.340  27.871 -6.568 -0.111 2.280  H16  I1H 43 
I1H H17  H17  H  0 1 N N N 11.812 6.792  28.296 -7.303 -2.460 2.334  H17  I1H 44 
I1H H19  H19  H  0 1 N N N 12.788 8.198  24.241 -6.393 -2.841 -1.818 H19  I1H 45 
I1H H24  H24  H  0 1 N N N 5.615  4.095  22.775 2.331  1.035  0.564  H24  I1H 46 
I1H H251 1H25 H  0 0 N N N 3.820  3.256  20.500 2.256  -1.607 1.562  H251 I1H 47 
I1H H252 2H25 H  0 0 N N N 5.036  2.159  21.267 2.341  -1.680 -0.214 H252 I1H 48 
I1H H26  H26  H  0 1 N N N 5.741  4.719  19.792 4.284  -0.119 1.547  H26  I1H 49 
I1H H291 1H29 H  0 0 N N N 7.292  2.220  20.612 4.559  -2.531 1.915  H291 I1H 50 
I1H H292 2H29 H  0 0 N N N 7.470  3.904  21.310 4.548  -2.826 0.159  H292 I1H 51 
I1H H301 1H30 H  0 0 N N N 9.323  3.247  19.757 6.595  -1.126 1.653  H301 I1H 52 
I1H H302 2H30 H  0 0 N N N 8.401  4.682  19.201 6.865  -2.783 1.067  H302 I1H 53 
I1H H321 1H32 H  0 0 N N N 6.497  2.706  16.625 6.335  0.617  0.273  H321 I1H 54 
I1H H322 2H32 H  0 0 N N N 6.647  4.329  17.343 6.382  0.456  -1.498 H322 I1H 55 
I1H H331 1H33 H  0 0 N N N 4.664  3.181  18.215 4.249  -0.826 -1.425 H331 I1H 56 
I1H H332 2H33 H  0 0 N N N 5.714  1.811  18.805 4.062  0.799  -0.722 H332 I1H 57 
I1H H44  H44  H  0 1 N N N 10.590 2.223  18.825 8.179  -0.371 -2.433 H44  I1H 58 
I1H H45  H45  H  0 1 N N N 11.892 0.253  17.847 10.608 0.001  -2.326 H45  I1H 59 
I1H H47  H47  H  0 1 N N N 8.671  -0.641 15.117 10.763 -1.356 1.594  H47  I1H 60 
I1H H48  H48  H  0 1 N N N 7.293  1.293  16.025 8.338  -1.766 1.621  H48  I1H 61 
I1H H7C1 1H7C H  0 0 N N N 1.875  9.385  26.094 -0.701 6.052  1.102  H7C1 I1H 62 
I1H H7C2 2H7C H  0 0 N N N 2.899  10.847 25.885 -0.614 5.979  -0.675 H7C2 I1H 63 
I1H H7C3 3H7C H  0 0 N N N 2.698  10.116 27.514 -1.770 7.078  0.115  H7C3 I1H 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 
I1H C1  C2   DOUB Y N 1  
I1H C1  C6   SING Y N 2  
I1H C1  O7   SING N N 3  
I1H C2  C3   SING Y N 4  
I1H C2  O8   SING N N 5  
I1H C3  C4   DOUB Y N 6  
I1H C3  H3   SING N N 7  
I1H C4  C5   SING Y N 8  
I1H C4  C23  SING N N 9  
I1H C5  C6   DOUB Y N 10 
I1H C5  H5   SING N N 11 
I1H C6  H6   SING N N 12 
I1H O7  C7   SING N N 13 
I1H O8  C9   SING N N 14 
I1H C9  C10  SING N N 15 
I1H C9  H9C1 SING N N 16 
I1H C9  H9C2 SING N N 17 
I1H C10 C13  SING N N 18 
I1H C10 H101 SING N N 19 
I1H C10 H102 SING N N 20 
I1H C13 C16  DOUB Y N 21 
I1H C13 C20  SING Y N 22 
I1H C16 C17  SING Y N 23 
I1H C16 H16  SING N N 24 
I1H C17 C18  DOUB Y N 25 
I1H C17 H17  SING N N 26 
I1H C18 C19  SING Y N 27 
I1H C18 CL22 SING N N 28 
I1H C19 C20  DOUB Y N 29 
I1H C19 H19  SING N N 30 
I1H C20 CL21 SING N N 31 
I1H C23 N24  SING N N 32 
I1H C23 O52  DOUB N N 33 
I1H N24 C25  SING N N 34 
I1H N24 H24  SING N N 35 
I1H C25 C26  SING N N 36 
I1H C25 H251 SING N N 37 
I1H C25 H252 SING N N 38 
I1H C26 C29  SING N N 39 
I1H C26 C33  SING N N 40 
I1H C26 H26  SING N N 41 
I1H C29 C30  SING N N 42 
I1H C29 H291 SING N N 43 
I1H C29 H292 SING N N 44 
I1H C30 N31  SING N N 45 
I1H C30 H301 SING N N 46 
I1H C30 H302 SING N N 47 
I1H N31 C32  SING N N 48 
I1H N31 C43  SING N N 49 
I1H C32 C33  SING N N 50 
I1H C32 H321 SING N N 51 
I1H C32 H322 SING N N 52 
I1H C33 H331 SING N N 53 
I1H C33 H332 SING N N 54 
I1H C43 C44  DOUB Y N 55 
I1H C43 C48  SING Y N 56 
I1H C44 C45  SING Y N 57 
I1H C44 H44  SING N N 58 
I1H C45 N46  DOUB Y N 59 
I1H C45 H45  SING N N 60 
I1H N46 C47  SING Y N 61 
I1H C47 C48  DOUB Y N 62 
I1H C47 H47  SING N N 63 
I1H C48 H48  SING N N 64 
I1H C7  H7C1 SING N N 65 
I1H C7  H7C2 SING N N 66 
I1H C7  H7C3 SING N N 67 
# 
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 
I1H SMILES           ACDLabs              10.04 Clc1ccc(c(Cl)c1)CCOc2c(OC)ccc(c2)C(=O)NCC4CCN(c3ccncc3)CC4                                                                                                                                   
I1H InChI            InChI                1.02b InChI=1/C27H29Cl2N3O3/c1-34-25-5-3-21(16-26(25)35-15-10-20-2-4-22(28)17-24(20)29)27(33)31-18-19-8-13-32(14-9-19)23-6-11-30-12-7-23/h2-7,11-12,16-17,19H,8-10,13-15,18H2,1H3,(H,31,33)/f/h31H 
I1H InChIKey         InChI                1.02b UVSAHJWEJXWVGO-VJSLDGLSCS                                                                                                                                                                    
I1H SMILES_CANONICAL CACTVS               3.341 COc1ccc(cc1OCCc2ccc(Cl)cc2Cl)C(=O)NCC3CCN(CC3)c4ccncc4                                                                                                                                       
I1H SMILES           CACTVS               3.341 COc1ccc(cc1OCCc2ccc(Cl)cc2Cl)C(=O)NCC3CCN(CC3)c4ccncc4                                                                                                                                       
I1H SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 COc1ccc(cc1OCCc2ccc(cc2Cl)Cl)C(=O)NCC3CCN(CC3)c4ccncc4                                                                                                                                       
I1H SMILES           "OpenEye OEToolkits" 1.5.0 COc1ccc(cc1OCCc2ccc(cc2Cl)Cl)C(=O)NCC3CCN(CC3)c4ccncc4                                                                                                                                       
# 
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 
I1H "SYSTEMATIC NAME" ACDLabs              10.04 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide 
I1H "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide 
# 
