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 2021-03-13 _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 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" 666 InChI InChI 1.03 "InChI=1S/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" 666 InChIKey InChI 1.03 QNURTFDBHAQRSI-OAHLLOKOSA-N # # 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" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 666 "Create component" 2004-03-19 RCSB 666 "Modify descriptor" 2011-06-04 RCSB 666 "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 666 _pdbx_chem_comp_synonyms.name "(5R)-6-(4-{[2-(3-IODOBENZYL)-3-OXOCYCLOHEX-1-EN-1-YL]AMINO}PHENYL)-5-METHYL-4,5-DIHYDROPYRIDAZIN-3(2H)-ONE" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##