data_666
# 
_chem_comp.id                                    666 
_chem_comp.name                                  6-(4-{[2-(3-IODOBENZYL)-3-OXOCYCLOHEX-1-EN-1-YL]AMINO}PHENYL)-5-METHYL-4,5-DIHYDROPYRIDAZIN-3(2H)-ONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H24 I N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         (5R)-6-(4-{[2-(3-IODOBENZYL)-3-OXOCYCLOHEX-1-EN-1-YL]AMINO}PHENYL)-5-METHYL-4,5-DIHYDROPYRIDAZIN-3(2H)-ONE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-03-19 
_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                        513.371 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     666 
_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        1SO2 
_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 
666 C1   C1   C 0 1 Y N N 64.638 1.781  7.477  -3.561 -2.832 1.175  C1   666 1  
666 C2   C2   C 0 1 Y N N 64.433 2.414  8.749  -4.141 -1.788 0.480  C2   666 2  
666 C3   C3   C 0 1 Y N N 64.686 1.700  9.998  -3.379 -1.025 -0.385 C3   666 3  
666 C4   C4   C 0 1 Y N N 65.156 0.326  9.912  -2.038 -1.312 -0.561 C4   666 4  
666 C5   C5   C 0 1 Y N N 65.374 -0.347 8.608  -1.457 -2.354 0.138  C5   666 5  
666 C6   C6   C 0 1 Y N N 65.108 0.405  7.412  -2.219 -3.116 1.004  C6   666 6  
666 C11  C11  C 0 1 N N N 64.464 2.395  11.356 -4.012 0.114  -1.143 C11  666 7  
666 C12  C12  C 0 1 N N N 63.216 3.292  11.369 -3.900 1.379  -0.332 C12  666 8  
666 C15  C15  C 0 1 N N N 61.944 2.897  11.570 -2.867 2.219  -0.561 C15  666 9  
666 C16  C16  C 0 1 N N N 60.949 3.621  12.524 -2.705 3.489  0.231  C16  666 10 
666 C17  C17  C 0 1 N N N 60.938 5.195  12.273 -4.087 4.003  0.655  C17  666 11 
666 C18  C18  C 0 1 N N N 62.577 5.644  12.441 -4.789 2.910  1.468  C18  666 12 
666 C19  C19  C 0 1 N N N 63.650 4.551  12.222 -4.868 1.654  0.639  C19  666 13 
666 N26  N26  N 0 1 N N N 61.580 1.690  10.775 -1.952 1.908  -1.522 N26  666 14 
666 C27  C27  C 0 1 Y N N 60.478 0.921  10.633 -0.605 1.769  -1.185 C27  666 15 
666 C28  C28  C 0 1 Y N N 59.432 0.888  11.599 0.351  1.627  -2.186 C28  666 16 
666 C29  C29  C 0 1 Y N N 58.320 0.061  11.453 1.681  1.490  -1.856 C29  666 17 
666 C30  C30  C 0 1 Y N N 58.208 -0.788 10.309 2.071  1.494  -0.514 C30  666 18 
666 C31  C31  C 0 1 Y N N 59.242 -0.772 9.301  1.107  1.631  0.490  C31  666 19 
666 C32  C32  C 0 1 Y N N 60.382 0.090  9.465  -0.221 1.773  0.152  C32  666 20 
666 C37  C37  C 0 1 N N N 57.061 -1.694 10.226 3.493  1.348  -0.157 C37  666 21 
666 N38  N38  N 0 1 N N N 56.959 -2.625 9.207  4.372  1.217  -1.094 N38  666 22 
666 N39  N39  N 0 1 N N N 56.028 -3.479 9.097  5.729  1.049  -0.806 N39  666 23 
666 C40  C40  C 0 1 N N N 54.833 -3.474 9.771  6.128  0.716  0.436  C40  666 24 
666 C41  C41  C 0 1 N N N 54.620 -2.290 10.739 5.097  0.430  1.500  C41  666 25 
666 C42  C42  C 0 1 N N R 55.932 -1.722 11.330 3.895  1.354  1.294  C42  666 26 
666 O45  O45  O 0 1 N N N 64.733 4.700  12.705 -5.782 0.872  0.817  O45  666 27 
666 O46  O46  O 0 1 N N N 54.010 -4.315 9.643  7.311  0.646  0.699  O46  666 28 
666 C47  C47  C 0 1 N N N 56.401 -2.590 12.549 4.270  2.777  1.712  C47  666 29 
666 I54  I54  I 0 1 N N N 66.077 -2.383 8.497  0.578  -2.783 -0.122 I54  666 30 
666 H1   H1   H 0 1 N N N 64.435 2.349  6.554  -4.157 -3.427 1.852  H1   666 31 
666 H2   H2   H 0 1 N N N 64.078 3.458  8.767  -5.190 -1.566 0.614  H2   666 32 
666 H4   H4   H 0 1 N N N 65.351 -0.216 10.853 -1.443 -0.716 -1.238 H4   666 33 
666 H6   H6   H 0 1 N N N 65.266 -0.079 6.434  -1.766 -3.932 1.547  H6   666 34 
666 H111 1H11 H 0 0 N N N 65.370 2.967  11.665 -5.063 -0.110 -1.324 H111 666 35 
666 H112 2H11 H 0 0 N N N 64.429 1.650  12.185 -3.498 0.246  -2.095 H112 666 36 
666 H161 1H16 H 0 0 N N N 61.160 3.380  13.592 -2.101 3.297  1.117  H161 666 37 
666 H162 2H16 H 0 0 N N N 59.924 3.189  12.448 -2.214 4.239  -0.389 H162 666 38 
666 H171 1H17 H 0 0 N N N 60.236 5.761  12.929 -4.681 4.238  -0.229 H171 666 39 
666 H172 2H17 H 0 0 N N N 60.473 5.504  11.308 -3.972 4.896  1.268  H172 666 40 
666 H181 1H18 H 0 0 N N N 62.729 6.112  13.442 -5.795 3.239  1.728  H181 666 41 
666 H182 2H18 H 0 0 N N N 62.791 6.508  11.770 -4.222 2.711  2.377  H182 666 42 
666 H26  H26  H 0 1 N N N 62.303 1.017  11.029 -2.237 1.782  -2.441 H26  666 43 
666 H28  H28  H 0 1 N N N 59.485 1.528  12.496 0.049  1.624  -3.223 H28  666 44 
666 H29  H29  H 0 1 N N N 57.539 0.078  12.232 2.422  1.380  -2.634 H29  666 45 
666 H31  H31  H 0 1 N N N 59.161 -1.416 8.409  1.405  1.634  1.528  H31  666 46 
666 H32  H32  H 0 1 N N N 61.177 0.114  8.701  -0.965 1.884  0.927  H32  666 47 
666 H39  H39  H 0 1 N N N 56.254 -4.214 8.427  6.389  1.173  -1.506 H39  666 48 
666 H411 1H41 H 0 0 N N N 53.912 -2.571 11.553 5.529  0.608  2.484  H411 666 49 
666 H412 2H41 H 0 0 N N N 54.029 -1.482 10.247 4.775  -0.609 1.425  H412 666 50 
666 H42  H42  H 0 1 N N N 55.741 -0.681 11.680 3.061  1.005  1.903  H42  666 51 
666 H471 1H47 H 0 0 N N N 57.379 -2.244 12.958 5.104  3.127  1.104  H471 666 52 
666 H472 2H47 H 0 0 N N N 55.604 -2.610 13.328 3.413  3.436  1.568  H472 666 53 
666 H473 3H47 H 0 0 N N N 56.709 -3.616 12.239 4.559  2.783  2.763  H473 666 54 
# 
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 
666 C1  C2   DOUB Y N 1  
666 C1  C6   SING Y N 2  
666 C1  H1   SING N N 3  
666 C2  C3   SING Y N 4  
666 C2  H2   SING N N 5  
666 C3  C4   DOUB Y N 6  
666 C3  C11  SING N N 7  
666 C4  C5   SING Y N 8  
666 C4  H4   SING N N 9  
666 C5  C6   DOUB Y N 10 
666 C5  I54  SING N N 11 
666 C6  H6   SING N N 12 
666 C11 C12  SING N N 13 
666 C11 H111 SING N N 14 
666 C11 H112 SING N N 15 
666 C12 C15  DOUB N N 16 
666 C12 C19  SING N N 17 
666 C15 C16  SING N N 18 
666 C15 N26  SING N N 19 
666 C16 C17  SING N N 20 
666 C16 H161 SING N N 21 
666 C16 H162 SING N N 22 
666 C17 C18  SING N N 23 
666 C17 H171 SING N N 24 
666 C17 H172 SING N N 25 
666 C18 C19  SING N N 26 
666 C18 H181 SING N N 27 
666 C18 H182 SING N N 28 
666 C19 O45  DOUB N N 29 
666 N26 C27  SING N N 30 
666 N26 H26  SING N N 31 
666 C27 C28  DOUB Y N 32 
666 C27 C32  SING Y N 33 
666 C28 C29  SING Y N 34 
666 C28 H28  SING N N 35 
666 C29 C30  DOUB Y N 36 
666 C29 H29  SING N N 37 
666 C30 C31  SING Y N 38 
666 C30 C37  SING N N 39 
666 C31 C32  DOUB Y N 40 
666 C31 H31  SING N N 41 
666 C32 H32  SING N N 42 
666 C37 N38  DOUB N N 43 
666 C37 C42  SING N N 44 
666 N38 N39  SING N N 45 
666 N39 C40  SING N N 46 
666 N39 H39  SING N N 47 
666 C40 C41  SING N N 48 
666 C40 O46  DOUB N N 49 
666 C41 C42  SING N N 50 
666 C41 H411 SING N N 51 
666 C41 H412 SING N N 52 
666 C42 C47  SING N N 53 
666 C42 H42  SING N N 54 
666 C47 H471 SING N N 55 
666 C47 H472 SING N N 56 
666 C47 H473 SING N N 57 
# 
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 
666 SMILES           ACDLabs              10.04 O=C4NN=C(c3ccc(NC1=C(C(=O)CCC1)Cc2cccc(I)c2)cc3)C(C)C4                                                                                                                                
666 InChI            InChI                1.02b InChI=1/C24H24IN3O2/c1-15-12-23(30)27-28-24(15)17-8-10-19(11-9-17)26-21-6-3-7-22(29)20(21)14-16-4-2-5-18(25)13-16/h2,4-5,8-11,13,15,26H,3,6-7,12,14H2,1H3,(H,27,30)/t15-/m1/s1/f/h27H 
666 InChIKey         InChI                1.02b QNURTFDBHAQRSI-LOKDKSJUDX                                                                                                                                                             
666 SMILES_CANONICAL CACTVS               3.341 C[C@@H]1CC(=O)NN=C1c2ccc(NC3=C(Cc4cccc(I)c4)C(=O)CCC3)cc2                                                                                                                             
666 SMILES           CACTVS               3.341 C[CH]1CC(=O)NN=C1c2ccc(NC3=C(Cc4cccc(I)c4)C(=O)CCC3)cc2                                                                                                                               
666 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@@H]1CC(=O)NN=C1c2ccc(cc2)NC3=C(C(=O)CCC3)Cc4cccc(c4)I                                                                                                                             
666 SMILES           "OpenEye OEToolkits" 1.5.0 CC1CC(=O)NN=C1c2ccc(cc2)NC3=C(C(=O)CCC3)Cc4cccc(c4)I                                                                                                                                  
# 
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 
666 "SYSTEMATIC NAME" ACDLabs              10.04 (5R)-6-(4-{[2-(3-iodobenzyl)-3-oxocyclohex-1-en-1-yl]amino}phenyl)-5-methyl-4,5-dihydropyridazin-3(2H)-one      
666 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (5R)-6-[4-[[2-[(3-iodophenyl)methyl]-3-oxo-1-cyclohexenyl]amino]phenyl]-5-methyl-4,5-dihydro-2H-pyridazin-3-one 
# 
