data_MM0 # _chem_comp.id MM0 _chem_comp.name "N,N'-(dibenzo[b,j][1,7]phenanthroline-2,10-diyldimethanediyl)dipropan-1-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H30 N4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-11-27 _chem_comp.pdbx_modified_date 2011-06-04 _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 422.565 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MM0 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2JWQ _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 MM0 C1 C1 C 0 1 Y N N -8.449 -7.088 20.319 -5.301 -0.041 -0.923 C1 MM0 1 MM0 C2 C2 C 0 1 Y N N -7.695 -8.277 20.328 -5.710 -1.370 -0.847 C2 MM0 2 MM0 C3 C3 C 0 1 Y N N -7.814 -5.858 20.574 -4.001 0.316 -0.735 C3 MM0 3 MM0 C5 C5 C 0 1 Y N N -4.379 -4.589 21.248 -0.822 -1.416 0.015 C5 MM0 4 MM0 C6 C6 C 0 1 Y N N -3.692 -5.825 21.279 -1.299 -2.749 0.081 C6 MM0 5 MM0 C8 C8 C 0 1 Y N N -1.604 -4.661 21.744 0.945 -3.594 0.567 C8 MM0 6 MM0 C9 C9 C 0 1 Y N N -1.600 -2.239 22.039 2.836 -2.007 0.724 C9 MM0 7 MM0 C10 C10 C 0 1 Y N N -1.659 0.195 22.283 4.654 -0.364 0.860 C10 MM0 8 MM0 C12 C12 C 0 1 Y N N -3.743 1.386 21.886 4.143 1.958 0.511 C12 MM0 9 MM0 C13 C13 C 0 1 Y N N -4.383 0.176 21.585 2.822 1.709 0.306 C13 MM0 10 MM0 C4 C4 C 0 1 Y N N -6.324 -8.238 20.624 -4.834 -2.375 -0.581 C4 MM0 11 MM0 C7 C7 C 0 1 Y N N -2.306 -5.854 21.509 -0.363 -3.838 0.366 C7 MM0 12 MM0 C11 C11 C 0 1 Y N N -2.383 1.401 22.238 5.049 0.936 0.786 C11 MM0 13 MM0 N1 N1 N 0 1 Y N N -4.356 -6.979 21.077 -2.583 -3.029 -0.113 N1 MM0 14 MM0 C14 C14 C 0 1 Y N N -5.764 -4.590 20.990 -1.694 -0.368 -0.254 C14 MM0 15 MM0 C15 C15 C 0 1 Y N N -6.427 -5.814 20.808 -3.046 -0.677 -0.456 C15 MM0 16 MM0 N2 N2 N 0 1 N N N -10.203 -6.962 18.631 -6.896 1.526 0.028 N2 MM0 17 MM0 C16 C16 C 0 1 Y N N -5.682 -7.010 20.847 -3.473 -2.076 -0.376 C16 MM0 18 MM0 C17 C17 C 0 1 N N N -11.382 -6.237 18.184 -7.897 2.570 -0.230 C17 MM0 19 MM0 C18 C18 C 0 1 N N N -11.441 -6.203 16.653 -8.472 3.065 1.098 C18 MM0 20 MM0 N3 N3 N 0 1 N N N -1.567 2.804 24.032 7.209 1.239 -0.285 N3 MM0 21 MM0 C19 C19 C 0 1 N N N -12.652 -5.394 16.182 -9.514 4.153 0.829 C19 MM0 22 MM0 C20 C20 C 0 1 N N N -1.712 2.711 22.589 6.500 1.277 1.002 C20 MM0 23 MM0 C21 C21 C 0 1 N N N -2.681 3.196 24.881 8.630 1.567 -0.113 C21 MM0 24 MM0 C22 C22 C 0 1 N N N -3.412 1.970 25.444 9.333 1.517 -1.471 C22 MM0 25 MM0 C23 C23 C 0 1 N N N -2.477 1.039 26.224 10.814 1.859 -1.292 C23 MM0 26 MM0 C C C 0 1 N N N -9.940 -7.134 20.050 -6.320 1.027 -1.227 C MM0 27 MM0 C4A C4A C 0 1 Y N N -2.287 -3.432 21.750 1.477 -2.233 0.512 C4A MM0 28 MM0 C9A C9A C 0 1 Y N N -3.671 -3.387 21.467 0.611 -1.144 0.237 C9A MM0 29 MM0 C10A C10A C 0 0 Y N N -2.304 -1.023 21.999 3.300 -0.687 0.660 C10A MM0 30 MM0 C8A C8A C 0 1 Y N N -3.674 -1.033 21.661 2.346 0.386 0.371 C8A MM0 31 MM0 N N N 0 1 Y N N -4.305 -2.196 21.416 1.060 0.099 0.176 N MM0 32 MM0 H H H 0 1 N N N -10.336 -8.107 20.376 -5.839 1.848 -1.759 H MM0 33 MM0 HA HA H 0 1 N N N -10.429 -6.320 20.606 -7.112 0.607 -1.848 HA MM0 34 MM0 H2 H2 H 0 1 N N N -8.172 -9.220 20.107 -6.751 -1.609 -1.003 H2 MM0 35 MM0 H14 H14 H 0 1 N N N -6.310 -3.660 20.933 -1.341 0.651 -0.306 H14 MM0 36 MM0 H20 H20 H 0 1 N N N -0.720 2.754 22.116 6.579 2.276 1.430 H20 MM0 37 MM0 H9 H9 H 0 1 N N N -0.549 -2.257 22.287 3.511 -2.825 0.931 H9 MM0 38 MM0 H17 H17 H 0 1 N N N -12.282 -6.739 18.569 -7.426 3.402 -0.754 H17 MM0 39 MM0 H20A H20A H 0 0 N N N -2.325 3.549 22.225 6.946 0.553 1.684 H20A MM0 40 MM0 HN3 HN3 H 0 1 N N N -1.304 1.889 24.337 7.097 0.341 -0.733 HN3 MM0 41 MM0 H21 H21 H 0 1 N N N -2.296 3.796 25.719 8.724 2.568 0.308 H21 MM0 42 MM0 H22 H22 H 0 1 N N N -4.205 2.318 26.123 9.240 0.515 -1.891 H22 MM0 43 MM0 H3 H3 H 0 1 N N N -8.392 -4.946 20.590 -3.707 1.353 -0.799 H3 MM0 44 MM0 H4 H4 H 0 1 N N N -5.760 -9.157 20.681 -5.179 -3.397 -0.527 H4 MM0 45 MM0 H7 H7 H 0 1 N N N -1.779 -6.797 21.505 -0.728 -4.853 0.417 H7 MM0 46 MM0 H8 H8 H 0 1 N N N -0.539 -4.687 21.920 1.612 -4.417 0.776 H8 MM0 47 MM0 H10 H10 H 0 1 N N N -0.609 0.204 22.535 5.373 -1.140 1.075 H10 MM0 48 MM0 H12 H12 H 0 1 N N N -4.298 2.312 21.847 4.500 2.976 0.459 H12 MM0 49 MM0 H13 H13 H 0 1 N N N -5.423 0.174 21.294 2.142 2.522 0.095 H13 MM0 50 MM0 HN2 HN2 H 0 1 N N N -10.287 -7.884 18.253 -6.174 1.862 0.648 HN2 MM0 51 MM0 H17A H17A H 0 0 N N N -11.331 -5.205 18.562 -8.699 2.161 -0.844 H17A MM0 52 MM0 H18 H18 H 0 1 N N N -10.523 -5.736 16.267 -8.943 2.233 1.623 H18 MM0 53 MM0 H18A H18A H 0 0 N N N -11.532 -7.233 16.277 -7.670 3.474 1.712 H18A MM0 54 MM0 H19 H19 H 0 1 N N N -13.318 -5.200 17.035 -10.316 3.743 0.215 H19 MM0 55 MM0 H19A H19A H 0 0 N N N -12.312 -4.438 15.758 -9.924 4.505 1.776 H19A MM0 56 MM0 H19B H19B H 0 0 N N N -13.196 -5.963 15.414 -9.044 4.985 0.305 H19B MM0 57 MM0 H21A H21A H 0 0 N N N -3.392 3.777 24.276 9.091 0.845 0.562 H21A MM0 58 MM0 H22A H22A H 0 0 N N N -3.821 1.403 24.595 8.873 2.238 -2.145 H22A MM0 59 MM0 H23 H23 H 0 1 N N N -1.589 0.816 25.615 10.907 2.860 -0.871 H23 MM0 60 MM0 H23A H23A H 0 0 N N N -2.167 1.530 27.158 11.274 1.137 -0.617 H23A MM0 61 MM0 H23B H23B H 0 0 N N N -3.005 0.103 26.459 11.314 1.823 -2.259 H23B MM0 62 # 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 MM0 C1 C2 SING Y N 1 MM0 C1 C3 DOUB Y N 2 MM0 C1 C SING N N 3 MM0 C2 C4 DOUB Y N 4 MM0 C2 H2 SING N N 5 MM0 C3 C15 SING Y N 6 MM0 C3 H3 SING N N 7 MM0 C5 C6 DOUB Y N 8 MM0 C5 C14 SING Y N 9 MM0 C5 C9A SING Y N 10 MM0 C6 C7 SING Y N 11 MM0 C6 N1 SING Y N 12 MM0 C8 C7 DOUB Y N 13 MM0 C8 C4A SING Y N 14 MM0 C8 H8 SING N N 15 MM0 C9 C4A DOUB Y N 16 MM0 C9 C10A SING Y N 17 MM0 C9 H9 SING N N 18 MM0 C10 C11 DOUB Y N 19 MM0 C10 C10A SING Y N 20 MM0 C10 H10 SING N N 21 MM0 C12 C13 DOUB Y N 22 MM0 C12 C11 SING Y N 23 MM0 C12 H12 SING N N 24 MM0 C13 C8A SING Y N 25 MM0 C13 H13 SING N N 26 MM0 C4 C16 SING Y N 27 MM0 C4 H4 SING N N 28 MM0 C7 H7 SING N N 29 MM0 C11 C20 SING N N 30 MM0 N1 C16 DOUB Y N 31 MM0 C14 C15 DOUB Y N 32 MM0 C14 H14 SING N N 33 MM0 C15 C16 SING Y N 34 MM0 N2 C17 SING N N 35 MM0 N2 C SING N N 36 MM0 N2 HN2 SING N N 37 MM0 C17 C18 SING N N 38 MM0 C17 H17 SING N N 39 MM0 C17 H17A SING N N 40 MM0 C18 C19 SING N N 41 MM0 C18 H18 SING N N 42 MM0 C18 H18A SING N N 43 MM0 N3 C20 SING N N 44 MM0 N3 C21 SING N N 45 MM0 N3 HN3 SING N N 46 MM0 C19 H19 SING N N 47 MM0 C19 H19A SING N N 48 MM0 C19 H19B SING N N 49 MM0 C20 H20 SING N N 50 MM0 C20 H20A SING N N 51 MM0 C21 C22 SING N N 52 MM0 C21 H21 SING N N 53 MM0 C21 H21A SING N N 54 MM0 C22 C23 SING N N 55 MM0 C22 H22 SING N N 56 MM0 C22 H22A SING N N 57 MM0 C23 H23 SING N N 58 MM0 C23 H23A SING N N 59 MM0 C23 H23B SING N N 60 MM0 C H SING N N 61 MM0 C HA SING N N 62 MM0 C4A C9A SING Y N 63 MM0 C9A N DOUB Y N 64 MM0 C10A C8A DOUB Y N 65 MM0 C8A N SING Y N 66 # 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 MM0 SMILES ACDLabs 10.04 "n3c2c1cc5cc(ccc5nc1ccc2cc4c3ccc(c4)CNCCC)CNCCC" MM0 SMILES_CANONICAL CACTVS 3.341 "CCCNCc1ccc2nc3c(ccc4nc5ccc(CNCCC)cc5cc34)cc2c1" MM0 SMILES CACTVS 3.341 "CCCNCc1ccc2nc3c(ccc4nc5ccc(CNCCC)cc5cc34)cc2c1" MM0 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCNCc1ccc2c(c1)cc3ccc4c(c3n2)cc5cc(ccc5n4)CNCCC" MM0 SMILES "OpenEye OEToolkits" 1.5.0 "CCCNCc1ccc2c(c1)cc3ccc4c(c3n2)cc5cc(ccc5n4)CNCCC" MM0 InChI InChI 1.03 "InChI=1S/C28H30N4/c1-3-11-29-17-19-6-9-26-22(13-19)15-21-7-10-27-24(28(21)32-26)16-23-14-20(18-30-12-4-2)5-8-25(23)31-27/h5-10,13-16,29-30H,3-4,11-12,17-18H2,1-2H3" MM0 InChIKey InChI 1.03 BAQHAHCFORIMOQ-UHFFFAOYSA-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 MM0 "SYSTEMATIC NAME" ACDLabs 10.04 "N,N'-(dibenzo[b,j][1,7]phenanthroline-2,10-diyldimethanediyl)dipropan-1-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MM0 "Create component" 2007-11-27 RCSB MM0 "Modify descriptor" 2011-06-04 RCSB #