data_JEN
# 
_chem_comp.id                                    JEN 
_chem_comp.name                                  3-METHOXY-6-[4-(3-METHYLPHENYL)-1-PIPERAZINYL]PYRIDAZINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H20 N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_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                        284.356 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     JEN 
_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        1R09 
_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 
JEN C1   C1   C 0 1 N N N 35.944 8.159  126.576 0.767  1.179  6.458  C1   JEN 1  
JEN O2   O2   O 0 1 N N N 36.217 7.801  125.229 -0.326 0.298  6.196  O2   JEN 2  
JEN C3   C3   C 0 1 Y N N 37.056 6.779  125.007 -0.284 0.002  4.871  C3   JEN 3  
JEN N4   N4   N 0 1 Y N N 37.349 5.951  125.972 0.658  0.523  4.107  N4   JEN 4  
JEN N5   N5   N 0 1 Y N N 38.194 4.912  125.711 0.739  0.268  2.851  N5   JEN 5  
JEN C6   C6   C 0 1 Y N N 38.698 4.734  124.495 -0.121 -0.525 2.237  C6   JEN 6  
JEN C7   C7   C 0 1 Y N N 38.406 5.652  123.437 -1.156 -1.119 2.961  C7   JEN 7  
JEN C8   C8   C 0 1 Y N N 37.574 6.669  123.699 -1.239 -0.846 4.315  C8   JEN 8  
JEN N9   N9   N 0 1 N N N 39.441 3.601  124.243 0.004  -0.769 0.871  N9   JEN 9  
JEN C10  C10  C 0 1 N N N 40.227 3.045  125.335 1.174  -0.009 0.413  C10  JEN 10 
JEN C11  C11  C 0 1 N N N 40.662 1.645  125.027 1.303  -0.130 -1.105 C11  JEN 11 
JEN N12  N12  N 0 1 N N N 41.417 1.560  123.779 0.128  0.466  -1.750 N12  JEN 12 
JEN C13  C13  C 0 1 N N N 40.693 2.213  122.674 -1.041 -0.292 -1.292 C13  JEN 13 
JEN C14  C14  C 0 1 N N N 40.263 3.597  123.026 -1.171 -0.171 0.226  C14  JEN 14 
JEN C15  C15  C 0 1 Y N N 42.068 0.356  123.492 0.254  0.222  -3.119 C15  JEN 15 
JEN C16  C16  C 0 1 Y N N 43.393 0.110  123.846 -0.722 0.670  -3.999 C16  JEN 16 
JEN C17  C17  C 0 1 Y N N 44.058 -1.057 123.505 -0.592 0.431  -5.353 C17  JEN 17 
JEN C18  C18  C 0 1 Y N N 43.391 -2.007 122.769 0.504  -0.261 -5.832 C18  JEN 18 
JEN C19  C19  C 0 1 Y N N 42.084 -1.799 122.407 1.476  -0.713 -4.958 C19  JEN 19 
JEN C20  C20  C 0 1 Y N N 41.423 -0.660 122.770 1.355  -0.473 -3.604 C20  JEN 20 
JEN C21  C21  C 0 1 N N N 45.490 -1.266 123.939 -1.648 0.921  -6.309 C21  JEN 21 
JEN H11  1H1  H 0 1 N N N 35.246 9.008  126.760 0.659  2.081  5.856  H11  JEN 22 
JEN H12  2H1  H 0 1 N N N 35.579 7.260  127.126 0.775  1.445  7.514  H12  JEN 23 
JEN H13  3H1  H 0 1 N N N 36.906 8.354  127.104 1.703  0.681  6.202  H13  JEN 24 
JEN H7   H7   H 0 1 N N N 38.822 5.575  122.418 -1.870 -1.770 2.479  H7   JEN 25 
JEN H8   H8   H 0 1 N N N 37.330 7.373  122.886 -2.020 -1.279 4.923  H8   JEN 26 
JEN H101 1H10 H 0 0 N N N 41.094 3.697  125.590 1.054  1.039  0.684  H101 JEN 27 
JEN H102 2H10 H 0 0 N N N 39.680 3.101  126.305 2.072  -0.405 0.887  H102 JEN 28 
JEN H111 1H11 H 0 0 N N N 41.236 1.206  125.875 2.202  0.389  -1.435 H111 JEN 29 
JEN H112 2H11 H 0 0 N N N 39.793 0.946  125.020 1.372  -1.183 -1.380 H112 JEN 30 
JEN H131 1H13 H 0 0 N N N 41.294 2.203  121.735 -1.939 0.103  -1.766 H131 JEN 31 
JEN H132 2H13 H 0 0 N N N 39.828 1.594  122.336 -0.921 -1.341 -1.563 H132 JEN 32 
JEN H141 1H14 H 0 0 N N N 39.740 4.093  122.175 -2.070 -0.692 0.556  H141 JEN 33 
JEN H142 2H14 H 0 0 N N N 41.134 4.287  123.116 -1.240 0.881  0.501  H142 JEN 34 
JEN H16  H16  H 0 1 N N N 43.940 0.874  124.422 -1.579 1.210  -3.626 H16  JEN 35 
JEN H18  H18  H 0 1 N N N 43.904 -2.936 122.469 0.602  -0.449 -6.891 H18  JEN 36 
JEN H19  H19  H 0 1 N N N 41.554 -2.562 121.812 2.332  -1.253 -5.336 H19  JEN 37 
JEN H20  H20  H 0 1 N N N 40.363 -0.560 122.478 2.115  -0.825 -2.922 H20  JEN 38 
JEN H211 1H21 H 0 0 N N N 46.025 -2.205 123.664 -2.414 0.155  -6.429 H211 JEN 39 
JEN H212 2H21 H 0 0 N N N 46.095 -0.399 123.585 -2.103 1.830  -5.914 H212 JEN 40 
JEN H213 3H21 H 0 0 N N N 45.544 -1.139 125.045 -1.193 1.134  -7.276 H213 JEN 41 
# 
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 
JEN C1  O2   SING N N 1  
JEN C1  H11  SING N N 2  
JEN C1  H12  SING N N 3  
JEN C1  H13  SING N N 4  
JEN O2  C3   SING N N 5  
JEN C3  N4   DOUB Y N 6  
JEN C3  C8   SING Y N 7  
JEN N4  N5   SING Y N 8  
JEN N5  C6   DOUB Y N 9  
JEN C6  C7   SING Y N 10 
JEN C6  N9   SING N N 11 
JEN C7  C8   DOUB Y N 12 
JEN C7  H7   SING N N 13 
JEN C8  H8   SING N N 14 
JEN N9  C10  SING N N 15 
JEN N9  C14  SING N N 16 
JEN C10 C11  SING N N 17 
JEN C10 H101 SING N N 18 
JEN C10 H102 SING N N 19 
JEN C11 N12  SING N N 20 
JEN C11 H111 SING N N 21 
JEN C11 H112 SING N N 22 
JEN N12 C13  SING N N 23 
JEN N12 C15  SING N N 24 
JEN C13 C14  SING N N 25 
JEN C13 H131 SING N N 26 
JEN C13 H132 SING N N 27 
JEN C14 H141 SING N N 28 
JEN C14 H142 SING N N 29 
JEN C15 C16  DOUB Y N 30 
JEN C15 C20  SING Y N 31 
JEN C16 C17  SING Y N 32 
JEN C16 H16  SING N N 33 
JEN C17 C18  DOUB Y N 34 
JEN C17 C21  SING N N 35 
JEN C18 C19  SING Y N 36 
JEN C18 H18  SING N N 37 
JEN C19 C20  DOUB Y N 38 
JEN C19 H19  SING N N 39 
JEN C20 H20  SING N N 40 
JEN C21 H211 SING N N 41 
JEN C21 H212 SING N N 42 
JEN C21 H213 SING N N 43 
# 
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 
JEN SMILES           ACDLabs              10.04 n1nc(ccc1OC)N3CCN(c2cc(ccc2)C)CC3                                                                       
JEN InChI            InChI                1.02b InChI=1/C16H20N4O/c1-13-4-3-5-14(12-13)19-8-10-20(11-9-19)15-6-7-16(21-2)18-17-15/h3-7,12H,8-11H2,1-2H3 
JEN InChIKey         InChI                1.02b DDOAUTHWSCUHQA-UHFFFAOYAY                                                                               
JEN SMILES_CANONICAL CACTVS               3.341 COc1ccc(nn1)N2CCN(CC2)c3cccc(C)c3                                                                       
JEN SMILES           CACTVS               3.341 COc1ccc(nn1)N2CCN(CC2)c3cccc(C)c3                                                                       
JEN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1cccc(c1)N2CCN(CC2)c3ccc(nn3)OC                                                                       
JEN SMILES           "OpenEye OEToolkits" 1.5.0 Cc1cccc(c1)N2CCN(CC2)c3ccc(nn3)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 
JEN "SYSTEMATIC NAME" ACDLabs              10.04 3-methoxy-6-[4-(3-methylphenyl)piperazin-1-yl]pyridazine 
JEN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3-methoxy-6-[4-(3-methylphenyl)piperazin-1-yl]pyridazine 
# 
