data_RO0
# 
_chem_comp.id                                    RO0 
_chem_comp.name                                  1-(3,4-DIMETHOXYBENZYL)-6,7-DIMETHOXY-4-{[4-(2-METHOXYPHENYL)PIPERIDIN-1-YL]METHYL}ISOQUINOLINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C33 H38 N2 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "ISOQUINOLINE DERIVATIVE PA-082" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-02-03 
_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                        542.665 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     RO0 
_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        2FVJ 
_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 
RO0 C1   C1   C 0 1 Y N N 5.434 24.447 18.123 -1.695 0.617  -0.507 C1   RO0 1  
RO0 C2   C2   C 0 1 Y N N 5.060 23.197 18.671 -0.593 0.589  0.387  C2   RO0 2  
RO0 C3   C3   C 0 1 Y N N 4.571 25.579 18.314 -2.189 -0.600 -1.001 C3   RO0 3  
RO0 C4   C4   C 0 1 Y N N 6.667 24.549 17.403 -2.270 1.849  -0.857 C4   RO0 4  
RO0 C5   C5   C 0 1 Y N N 3.821 23.144 19.379 -0.041 -0.660 0.724  C5   RO0 5  
RO0 C6   C6   C 0 1 Y N N 5.906 22.067 18.499 -0.085 1.791  0.900  C6   RO0 6  
RO0 C7   C7   C 0 1 N N N 4.935 26.944 17.773 -3.362 -0.610 -1.947 C7   RO0 7  
RO0 N8   N8   N 0 1 Y N N 3.435 25.466 18.971 -1.624 -1.730 -0.643 N8   RO0 8  
RO0 C9   C9   C 0 1 Y N N 7.463 23.438 17.253 -1.755 3.003  -0.342 C9   RO0 9  
RO0 C10  C10  C 0 1 Y N N 3.052 24.270 19.492 -0.590 -1.784 0.186  C10  RO0 10 
RO0 C11  C11  C 0 1 N N N 3.326 21.842 19.959 1.134  -0.754 1.663  C11  RO0 11 
RO0 C12  C12  C 0 1 Y N N 7.083 22.207 17.800 -0.661 2.974  0.537  C12  RO0 12 
RO0 C13  C13  C 0 1 Y N N 4.657 27.130 16.326 -4.643 -0.708 -1.159 C13  RO0 13 
RO0 O14  O14  O 0 1 N N N 8.641 23.423 16.570 -2.307 4.196  -0.686 O14  RO0 14 
RO0 N15  N15  N 0 1 N N N 4.225 21.241 20.944 2.357  -0.349 0.958  N15  RO0 15 
RO0 O16  O16  O 0 1 N N N 7.992 21.229 17.586 -0.169 4.140  1.034  O16  RO0 16 
RO0 C17  C17  C 0 1 Y N N 3.337 27.041 15.891 -5.173 -1.948 -0.854 C17  RO0 17 
RO0 C18  C18  C 0 1 Y N N 5.733 27.418 15.429 -5.285 0.443  -0.741 C18  RO0 18 
RO0 C19  C19  C 0 1 N N N 9.023 24.681 16.038 -3.385 3.910  -1.579 C19  RO0 19 
RO0 C20  C20  C 0 1 N N N 4.097 22.021 22.186 3.371  -0.091 1.986  C20  RO0 20 
RO0 C21  C21  C 0 1 N N N 3.829 19.826 21.142 2.804  -1.514 0.187  C21  RO0 21 
RO0 C22  C22  C 0 1 N N N 7.651 19.950 18.126 0.925  3.796  1.886  C22  RO0 22 
RO0 C23  C23  C 0 1 Y N N 3.104 27.208 14.525 -6.347 -2.039 -0.124 C23  RO0 23 
RO0 C24  C24  C 0 1 Y N N 5.475 27.595 14.055 -6.459 0.359  -0.017 C24  RO0 24 
RO0 C25  C25  C 0 1 N N N 4.977 21.426 23.299 4.684  0.332  1.325  C25  RO0 25 
RO0 C26  C26  C 0 1 N N N 4.560 19.173 22.335 4.086  -1.169 -0.574 C26  RO0 26 
RO0 C27  C27  C 0 1 Y N N 4.157 27.479 13.625 -6.996 -0.881 0.292  C27  RO0 27 
RO0 O28  O28  O 0 1 N N N 1.810 27.119 14.041 -6.869 -3.258 0.177  O28  RO0 28 
RO0 C29  C29  C 0 1 N N N 4.456 20.026 23.592 5.185  -0.805 0.429  C29  RO0 29 
RO0 O30  O30  O 0 1 N N N 3.843 27.648 12.289 -8.151 -0.965 1.004  O30  RO0 30 
RO0 C31  C31  C 0 1 N N N 0.768 26.861 14.977 -5.993 -4.234 -0.390 C31  RO0 31 
RO0 C32  C32  C 0 1 Y N N 5.140 19.346 24.742 6.418  -0.357 -0.314 C32  RO0 32 
RO0 C33  C33  C 0 1 N N N 4.905 27.928 11.380 -8.563 0.375  1.283  C33  RO0 33 
RO0 C34  C34  C 0 1 Y N N 4.369 18.714 25.728 7.616  -1.033 -0.141 C34  RO0 34 
RO0 C35  C35  C 0 1 Y N N 6.527 19.325 24.825 6.356  0.731  -1.162 C35  RO0 35 
RO0 C36  C36  C 0 1 Y N N 4.952 18.061 26.816 8.748  -0.621 -0.830 C36  RO0 36 
RO0 O37  O37  O 0 1 N N N 2.997 18.780 25.615 7.680  -2.104 0.693  O37  RO0 37 
RO0 C38  C38  C 0 1 Y N N 7.132 18.669 25.905 7.486  1.143  -1.844 C38  RO0 38 
RO0 C39  C39  C 0 1 Y N N 6.349 18.036 26.882 8.681  0.468  -1.678 C39  RO0 39 
RO0 C40  C40  C 0 1 N N N 2.189 18.149 26.611 9.025  -2.584 0.648  C40  RO0 40 
RO0 H4   H4   H 0 1 N N N 6.971 25.495 16.979 -3.112 1.884  -1.533 H4   RO0 41 
RO0 H6   H6   H 0 1 N N N 5.628 21.109 18.913 0.756  1.780  1.578  H6   RO0 42 
RO0 H71  1H7  H 0 1 N N N 6.022 27.054 17.901 -3.282 -1.466 -2.617 H71  RO0 43 
RO0 H72  2H7  H 0 1 N N N 4.349 27.692 18.327 -3.365 0.310  -2.532 H72  RO0 44 
RO0 H10  H10  H 0 1 N N N 2.108 24.207 20.013 -0.172 -2.747 0.440  H10  RO0 45 
RO0 H111 1H11 H 0 0 N N N 3.249 21.131 19.123 0.971  -0.094 2.516  H111 RO0 46 
RO0 H112 2H11 H 0 0 N N N 2.364 22.037 20.455 1.239  -1.781 2.013  H112 RO0 47 
RO0 H17  H17  H 0 1 N N N 2.528 26.851 16.581 -4.669 -2.845 -1.182 H17  RO0 48 
RO0 H18  H18  H 0 1 N N N 6.742 27.500 15.804 -4.868 1.410  -0.981 H18  RO0 49 
RO0 H191 1H19 H 0 0 N N N 8.257 25.027 15.329 -4.115 3.276  -1.077 H191 RO0 50 
RO0 H192 2H19 H 0 0 N N N 9.987 24.581 15.517 -3.862 4.842  -1.884 H192 RO0 51 
RO0 H193 3H19 H 0 0 N N N 9.122 25.411 16.855 -3.001 3.394  -2.459 H193 RO0 52 
RO0 H201 1H20 H 0 0 N N N 3.047 21.993 22.513 3.024  0.706  2.645  H201 RO0 53 
RO0 H202 2H20 H 0 0 N N N 4.414 23.057 21.993 3.534  -0.997 2.570  H202 RO0 54 
RO0 H211 1H21 H 0 0 N N N 4.101 19.269 20.233 2.997  -2.345 0.865  H211 RO0 55 
RO0 H212 2H21 H 0 0 N N N 2.746 19.790 21.333 2.027  -1.799 -0.522 H212 RO0 56 
RO0 H221 1H22 H 0 0 N N N 6.691 20.021 18.659 1.685  3.271  1.308  H221 RO0 57 
RO0 H222 2H22 H 0 0 N N N 8.436 19.626 18.826 1.355  4.704  2.310  H222 RO0 58 
RO0 H223 3H22 H 0 0 N N N 7.563 19.218 17.309 0.571  3.152  2.691  H223 RO0 59 
RO0 H24  H24  H 0 1 N N N 6.272 27.813 13.360 -6.959 1.260  0.308  H24  RO0 60 
RO0 H251 1H25 H 0 0 N N N 4.935 22.052 24.203 4.517  1.224  0.721  H251 RO0 61 
RO0 H252 2H25 H 0 0 N N N 6.025 21.379 22.969 5.427  0.545  2.093  H252 RO0 62 
RO0 H261 1H26 H 0 0 N N N 5.624 19.072 22.074 3.901  -0.323 -1.235 H261 RO0 63 
RO0 H262 2H26 H 0 0 N N N 4.105 18.192 22.535 4.402  -2.030 -1.164 H262 RO0 64 
RO0 H29  H29  H 0 1 N N N 3.405 20.139 23.897 5.423  -1.675 1.042  H29  RO0 65 
RO0 H311 1H31 H 0 0 N N N 0.275 25.911 14.723 -5.940 -4.091 -1.470 H311 RO0 66 
RO0 H312 2H31 H 0 0 N N N 0.032 27.678 14.941 -4.998 -4.123 0.040  H312 RO0 67 
RO0 H313 3H31 H 0 0 N N N 1.192 26.794 15.990 -6.373 -5.233 -0.174 H313 RO0 68 
RO0 H331 1H33 H 0 0 N N N 5.649 27.119 11.426 -7.789 0.880  1.861  H331 RO0 69 
RO0 H332 2H33 H 0 0 N N N 5.381 28.881 11.655 -8.724 0.908  0.347  H332 RO0 70 
RO0 H333 3H33 H 0 0 N N N 4.504 28.000 10.358 -9.490 0.358  1.856  H333 RO0 71 
RO0 H35  H35  H 0 1 N N N 7.129 19.807 24.069 5.424  1.261  -1.294 H35  RO0 72 
RO0 H36  H36  H 0 1 N N N 4.347 17.593 27.578 9.681  -1.149 -0.701 H36  RO0 73 
RO0 H38  H38  H 0 1 N N N 8.209 18.650 25.986 7.435  1.994  -2.507 H38  RO0 74 
RO0 H39  H39  H 0 1 N N N 6.833 17.521 27.699 9.562  0.791  -2.211 H39  RO0 75 
RO0 H401 1H40 H 0 0 N N N 1.829 17.181 26.232 9.273  -2.874 -0.373 H401 RO0 76 
RO0 H402 2H40 H 0 0 N N N 1.329 18.793 26.848 9.703  -1.796 0.977  H402 RO0 77 
RO0 H403 3H40 H 0 0 N N N 2.787 17.987 27.520 9.125  -3.447 1.306  H403 RO0 78 
# 
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 
RO0 C1  C2   SING Y N 1  
RO0 C1  C3   SING Y N 2  
RO0 C1  C4   DOUB Y N 3  
RO0 C2  C5   SING Y N 4  
RO0 C2  C6   DOUB Y N 5  
RO0 C3  C7   SING N N 6  
RO0 C3  N8   DOUB Y N 7  
RO0 C4  C9   SING Y N 8  
RO0 C4  H4   SING N N 9  
RO0 C5  C10  DOUB Y N 10 
RO0 C5  C11  SING N N 11 
RO0 C6  C12  SING Y N 12 
RO0 C6  H6   SING N N 13 
RO0 C7  C13  SING N N 14 
RO0 C7  H71  SING N N 15 
RO0 C7  H72  SING N N 16 
RO0 N8  C10  SING Y N 17 
RO0 C9  C12  DOUB Y N 18 
RO0 C9  O14  SING N N 19 
RO0 C10 H10  SING N N 20 
RO0 C11 N15  SING N N 21 
RO0 C11 H111 SING N N 22 
RO0 C11 H112 SING N N 23 
RO0 C12 O16  SING N N 24 
RO0 C13 C17  SING Y N 25 
RO0 C13 C18  DOUB Y N 26 
RO0 O14 C19  SING N N 27 
RO0 N15 C20  SING N N 28 
RO0 N15 C21  SING N N 29 
RO0 O16 C22  SING N N 30 
RO0 C17 C23  DOUB Y N 31 
RO0 C17 H17  SING N N 32 
RO0 C18 C24  SING Y N 33 
RO0 C18 H18  SING N N 34 
RO0 C19 H191 SING N N 35 
RO0 C19 H192 SING N N 36 
RO0 C19 H193 SING N N 37 
RO0 C20 C25  SING N N 38 
RO0 C20 H201 SING N N 39 
RO0 C20 H202 SING N N 40 
RO0 C21 C26  SING N N 41 
RO0 C21 H211 SING N N 42 
RO0 C21 H212 SING N N 43 
RO0 C22 H221 SING N N 44 
RO0 C22 H222 SING N N 45 
RO0 C22 H223 SING N N 46 
RO0 C23 C27  SING Y N 47 
RO0 C23 O28  SING N N 48 
RO0 C24 C27  DOUB Y N 49 
RO0 C24 H24  SING N N 50 
RO0 C25 C29  SING N N 51 
RO0 C25 H251 SING N N 52 
RO0 C25 H252 SING N N 53 
RO0 C26 C29  SING N N 54 
RO0 C26 H261 SING N N 55 
RO0 C26 H262 SING N N 56 
RO0 C27 O30  SING N N 57 
RO0 O28 C31  SING N N 58 
RO0 C29 C32  SING N N 59 
RO0 C29 H29  SING N N 60 
RO0 O30 C33  SING N N 61 
RO0 C31 H311 SING N N 62 
RO0 C31 H312 SING N N 63 
RO0 C31 H313 SING N N 64 
RO0 C32 C34  SING Y N 65 
RO0 C32 C35  DOUB Y N 66 
RO0 C33 H331 SING N N 67 
RO0 C33 H332 SING N N 68 
RO0 C33 H333 SING N N 69 
RO0 C34 C36  DOUB Y N 70 
RO0 C34 O37  SING N N 71 
RO0 C35 C38  SING Y N 72 
RO0 C35 H35  SING N N 73 
RO0 C36 C39  SING Y N 74 
RO0 C36 H36  SING N N 75 
RO0 O37 C40  SING N N 76 
RO0 C38 C39  DOUB Y N 77 
RO0 C38 H38  SING N N 78 
RO0 C39 H39  SING N N 79 
RO0 C40 H401 SING N N 80 
RO0 C40 H402 SING N N 81 
RO0 C40 H403 SING N N 82 
# 
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 
RO0 SMILES           ACDLabs              10.04 O(c1ccc(cc1OC)Cc3ncc(c2cc(OC)c(OC)cc23)CN5CCC(c4ccccc4OC)CC5)C                                                                                                                     
RO0 InChI            InChI                1.02b InChI=1/C33H38N2O5/c1-36-29-9-7-6-8-25(29)23-12-14-35(15-13-23)21-24-20-34-28(16-22-10-11-30(37-2)31(17-22)38-3)27-19-33(40-5)32(39-4)18-26(24)27/h6-11,17-20,23H,12-16,21H2,1-5H3 
RO0 InChIKey         InChI                1.02b DJEGOJNHRNRMHS-UHFFFAOYAS                                                                                                                                                          
RO0 SMILES_CANONICAL CACTVS               3.341 COc1ccc(Cc2ncc(CN3CCC(CC3)c4ccccc4OC)c5cc(OC)c(OC)cc25)cc1OC                                                                                                                       
RO0 SMILES           CACTVS               3.341 COc1ccc(Cc2ncc(CN3CCC(CC3)c4ccccc4OC)c5cc(OC)c(OC)cc25)cc1OC                                                                                                                       
RO0 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 COc1ccccc1C2CCN(CC2)Cc3cnc(c4c3cc(c(c4)OC)OC)Cc5ccc(c(c5)OC)OC                                                                                                                     
RO0 SMILES           "OpenEye OEToolkits" 1.5.0 COc1ccccc1C2CCN(CC2)Cc3cnc(c4c3cc(c(c4)OC)OC)Cc5ccc(c(c5)OC)OC                                                                                                                     
# 
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 
RO0 "SYSTEMATIC NAME" ACDLabs              10.04 1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-4-{[4-(2-methoxyphenyl)piperidin-1-yl]methyl}isoquinoline         
RO0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-4-[[4-(2-methoxyphenyl)piperidin-1-yl]methyl]isoquinoline 
# 
