data_J80
# 
_chem_comp.id                                    J80 
_chem_comp.name                                  "(METHYLPYRIDAZINE PIPERIDINE BUTYLOXYPHENYL)ETHYLACETATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H31 N3 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         R80633 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        397.511 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     J80 
_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        1PO1 
_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 
J80 C1   C1   C 0 1 N N N 22.197 66.695 112.039 2.744  -0.397 -9.897  C1   J80 1  
J80 C2   C2   C 0 1 Y N N 23.063 65.464 111.922 1.917  -0.101 -8.673  C2   J80 2  
J80 C3   C3   C 0 1 Y N N 23.601 65.138 110.711 2.173  1.037  -7.922  C3   J80 3  
J80 C4   C4   C 0 1 Y N N 24.462 64.054 110.649 1.387  1.270  -6.804  C4   J80 4  
J80 C5   C5   C 0 1 Y N N 24.766 63.319 111.792 0.388  0.345  -6.504  C5   J80 5  
J80 N4   N4   N 0 1 Y N N 24.185 63.719 112.937 0.223  -0.716 -7.279  N4   J80 6  
J80 N3   N3   N 0 1 Y N N 23.348 64.766 113.016 0.951  -0.923 -8.316  N3   J80 7  
J80 N6   N6   N 0 1 N N N 25.679 62.331 111.769 -0.427 0.533  -5.394  N6   J80 8  
J80 C7   C7   C 0 1 N N N 26.478 62.088 110.554 -1.360 -0.598 -5.360  C7   J80 9  
J80 C8   C8   C 0 1 N N N 27.711 61.194 110.711 -2.291 -0.465 -4.153  C8   J80 10 
J80 C9   C9   C 0 1 N N N 27.945 60.482 112.016 -1.458 -0.489 -2.868  C9   J80 11 
J80 C10  C10  C 0 1 N N N 26.658 60.262 112.780 -0.396 0.612  -2.944  C10  J80 12 
J80 C11  C11  C 0 1 N N N 25.852 61.529 112.996 0.436  0.422  -4.213  C11  J80 13 
J80 C12  C12  C 0 1 N N N 28.681 59.187 111.753 -2.367 -0.243 -1.663  C12  J80 14 
J80 C13  C13  C 0 1 N N N 29.050 58.471 113.017 -1.533 -0.267 -0.381  C13  J80 15 
J80 C14  C14  C 0 1 N N N 29.255 57.005 112.786 -2.442 -0.021 0.823   C14  J80 16 
J80 C15  C15  C 0 1 N N N 29.082 56.432 114.169 -1.608 -0.046 2.106   C15  J80 17 
J80 O16  O16  O 0 1 N N N 28.717 55.065 114.069 -2.457 0.184  3.231   O16  J80 18 
J80 C17  C17  C 0 1 Y N N 29.295 54.255 114.970 -1.666 0.151  4.333   C17  J80 19 
J80 C18  C18  C 0 1 Y N N 30.210 53.357 114.438 -2.222 0.346  5.592   C18  J80 20 
J80 C19  C19  C 0 1 Y N N 31.240 52.841 115.235 -1.423 0.313  6.713   C19  J80 21 
J80 C20  C20  C 0 1 Y N N 31.360 53.227 116.564 -0.050 0.083  6.583   C20  J80 22 
J80 C21  C21  C 0 1 Y N N 30.430 54.127 117.110 0.505  -0.106 5.315   C21  J80 23 
J80 C22  C22  C 0 1 Y N N 29.399 54.641 116.309 -0.301 -0.076 4.200   C22  J80 24 
J80 C23  C23  C 0 1 N N N 32.413 52.792 117.350 0.809  0.047  7.780   C23  J80 25 
J80 O24  O24  O 0 1 N N N 33.290 52.057 116.865 0.324  0.217  8.882   O24  J80 26 
J80 O25  O25  O 0 1 N N N 32.365 53.122 118.770 2.132  -0.173 7.653   O25  J80 27 
J80 C26  C26  C 0 1 N N N 33.540 53.096 119.524 2.979  -0.209 8.832   C26  J80 28 
J80 C27  C27  C 0 1 N N N 34.592 54.234 119.606 4.426  -0.475 8.413   C27  J80 29 
J80 H11  1H1  H 0 1 N N N 21.757 66.961 113.028 3.083  0.538  -10.342 H11  J80 30 
J80 H12  2H1  H 0 1 N N N 22.769 67.571 111.654 3.608  -0.999 -9.615  H12  J80 31 
J80 H13  3H1  H 0 1 N N N 21.374 66.624 111.290 2.140  -0.945 -10.620 H13  J80 32 
J80 H3   H3   H 0 1 N N N 23.349 65.729 109.814 2.960  1.722  -8.200  H3   J80 33 
J80 H4   H4   H 0 1 N N N 24.909 63.773 109.680 1.544  2.141  -6.185  H4   J80 34 
J80 H71  1H7  H 0 1 N N N 25.821 61.682 109.749 -0.798 -1.529 -5.283  H71  J80 35 
J80 H72  2H7  H 0 1 N N N 26.777 63.062 110.101 -1.951 -0.608 -6.275  H72  J80 36 
J80 H81  1H8  H 0 1 N N N 27.712 60.441 109.888 -2.997 -1.295 -4.145  H81  J80 37 
J80 H82  2H8  H 0 1 N N N 28.618 61.791 110.463 -2.836 0.476  -4.216  H82  J80 38 
J80 H9   H9   H 0 1 N N N 28.578 61.126 112.669 -0.972 -1.460 -2.767  H9   J80 39 
J80 H101 1H10 H 0 0 N N N 26.036 59.479 112.285 -0.884 1.586  -2.970  H101 J80 40 
J80 H102 2H10 H 0 0 N N N 26.859 59.753 113.751 0.252  0.552  -2.070  H102 J80 41 
J80 H111 1H11 H 0 0 N N N 26.296 62.145 113.811 0.903  -0.562 -4.197  H111 J80 42 
J80 H112 2H11 H 0 0 N N N 24.864 61.295 113.457 1.209  1.189  -4.257  H112 J80 43 
J80 H121 1H12 H 0 0 N N N 28.097 58.524 111.072 -3.128 -1.022 -1.617  H121 J80 44 
J80 H122 2H12 H 0 0 N N N 29.577 59.357 111.111 -2.849 0.729  -1.764  H122 J80 45 
J80 H131 1H13 H 0 0 N N N 29.941 58.934 113.500 -0.772 0.511  -0.427  H131 J80 46 
J80 H132 2H13 H 0 0 N N N 28.299 58.654 113.821 -1.051 -1.240 -0.280  H132 J80 47 
J80 H141 1H14 H 0 0 N N N 28.596 56.556 112.006 -3.203 -0.800 0.870   H141 J80 48 
J80 H142 2H14 H 0 0 N N N 30.214 56.738 112.284 -2.924 0.951  0.722   H142 J80 49 
J80 H151 1H15 H 0 0 N N N 29.985 56.582 114.804 -0.847 0.733  2.059   H151 J80 50 
J80 H152 2H15 H 0 0 N N N 28.358 57.018 114.781 -1.126 -1.018 2.207   H152 J80 51 
J80 H18  H18  H 0 1 N N N 30.118 53.053 113.381 -3.283 0.523  5.691   H18  J80 52 
J80 H19  H19  H 0 1 N N N 31.963 52.123 114.812 -1.856 0.464  7.690   H19  J80 53 
J80 H21  H21  H 0 1 N N N 30.509 54.430 118.167 1.565  -0.283 5.210   H21  J80 54 
J80 H22  H22  H 0 1 N N N 28.668 55.350 116.733 0.126  -0.227 3.220   H22  J80 55 
J80 H261 1H26 H 0 0 N N N 33.237 52.869 120.573 2.641  -1.003 9.498   H261 J80 56 
J80 H262 2H26 H 0 0 N N N 34.092 52.177 119.216 2.920  0.748  9.350   H262 J80 57 
J80 H271 1H27 H 0 0 N N N 35.530 54.213 120.208 5.061  -0.501 9.298   H271 J80 58 
J80 H272 2H27 H 0 0 N N N 34.894 54.460 118.557 4.484  -1.432 7.895   H272 J80 59 
J80 H273 3H27 H 0 0 N N N 34.040 55.152 119.913 4.763  0.319  7.747   H273 J80 60 
# 
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 
J80 C1  C2   SING N N 1  
J80 C1  H11  SING N N 2  
J80 C1  H12  SING N N 3  
J80 C1  H13  SING N N 4  
J80 C2  C3   SING Y N 5  
J80 C2  N3   DOUB Y N 6  
J80 C3  C4   DOUB Y N 7  
J80 C3  H3   SING N N 8  
J80 C4  C5   SING Y N 9  
J80 C4  H4   SING N N 10 
J80 C5  N4   DOUB Y N 11 
J80 C5  N6   SING N N 12 
J80 N4  N3   SING Y N 13 
J80 N6  C7   SING N N 14 
J80 N6  C11  SING N N 15 
J80 C7  C8   SING N N 16 
J80 C7  H71  SING N N 17 
J80 C7  H72  SING N N 18 
J80 C8  C9   SING N N 19 
J80 C8  H81  SING N N 20 
J80 C8  H82  SING N N 21 
J80 C9  C10  SING N N 22 
J80 C9  C12  SING N N 23 
J80 C9  H9   SING N N 24 
J80 C10 C11  SING N N 25 
J80 C10 H101 SING N N 26 
J80 C10 H102 SING N N 27 
J80 C11 H111 SING N N 28 
J80 C11 H112 SING N N 29 
J80 C12 C13  SING N N 30 
J80 C12 H121 SING N N 31 
J80 C12 H122 SING N N 32 
J80 C13 C14  SING N N 33 
J80 C13 H131 SING N N 34 
J80 C13 H132 SING N N 35 
J80 C14 C15  SING N N 36 
J80 C14 H141 SING N N 37 
J80 C14 H142 SING N N 38 
J80 C15 O16  SING N N 39 
J80 C15 H151 SING N N 40 
J80 C15 H152 SING N N 41 
J80 O16 C17  SING N N 42 
J80 C17 C18  DOUB Y N 43 
J80 C17 C22  SING Y N 44 
J80 C18 C19  SING Y N 45 
J80 C18 H18  SING N N 46 
J80 C19 C20  DOUB Y N 47 
J80 C19 H19  SING N N 48 
J80 C20 C21  SING Y N 49 
J80 C20 C23  SING N N 50 
J80 C21 C22  DOUB Y N 51 
J80 C21 H21  SING N N 52 
J80 C22 H22  SING N N 53 
J80 C23 O24  DOUB N N 54 
J80 C23 O25  SING N N 55 
J80 O25 C26  SING N N 56 
J80 C26 C27  SING N N 57 
J80 C26 H261 SING N N 58 
J80 C26 H262 SING N N 59 
J80 C27 H271 SING N N 60 
J80 C27 H272 SING N N 61 
J80 C27 H273 SING N N 62 
# 
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 
J80 SMILES           ACDLabs              10.04 O=C(OCC)c3ccc(OCCCCC2CCN(c1nnc(cc1)C)CC2)cc3                                                                                           
J80 InChI            InChI                1.02b InChI=1/C23H31N3O3/c1-3-28-23(27)20-8-10-21(11-9-20)29-17-5-4-6-19-13-15-26(16-14-19)22-12-7-18(2)24-25-22/h7-12,19H,3-6,13-17H2,1-2H3 
J80 InChIKey         InChI                1.02b AQILFLLHLFBLLG-UHFFFAOYAX                                                                                                              
J80 SMILES_CANONICAL CACTVS               3.341 CCOC(=O)c1ccc(OCCCCC2CCN(CC2)c3ccc(C)nn3)cc1                                                                                           
J80 SMILES           CACTVS               3.341 CCOC(=O)c1ccc(OCCCCC2CCN(CC2)c3ccc(C)nn3)cc1                                                                                           
J80 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCOC(=O)c1ccc(cc1)OCCCCC2CCN(CC2)c3ccc(nn3)C                                                                                           
J80 SMILES           "OpenEye OEToolkits" 1.5.0 CCOC(=O)c1ccc(cc1)OCCCCC2CCN(CC2)c3ccc(nn3)C                                                                                           
# 
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 
J80 "SYSTEMATIC NAME" ACDLabs              10.04 "ethyl 4-{4-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]butoxy}benzoate" 
J80 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "ethyl 4-[4-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]butoxy]benzoate" 
# 
