data_E12 # _chem_comp.id E12 _chem_comp.name ;(S,S)-(-)-N,N'-DI-5'-[5',6',7',8'-TETRAHYDRO- 2'(1'H)-QUINOLYNYL]-1,12-DIAMINODODECANE DIHYDROCHLORIDE ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H46 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2002-07-30 _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 494.712 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E12 _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 1H23 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 E12 C1 C1 C 0 1 Y N N 4.522 59.602 71.666 -1.358 1.080 12.662 C1 E12 1 E12 N2 N2 N 0 1 Y N N 3.700 58.511 71.897 -0.230 0.357 12.745 N2 E12 2 E12 O7 O7 O 0 1 N N N 5.331 59.604 70.717 -1.821 1.610 13.659 O7 E12 3 E12 C4 C4 C 0 1 Y N N 2.505 59.421 73.742 -0.286 -0.131 10.445 C4 E12 4 E12 C5 C5 C 0 1 Y N N 3.345 60.645 73.597 -1.471 0.621 10.326 C5 E12 5 E12 C14 C14 C 0 1 N N N 0.633 57.193 73.609 1.843 -1.966 10.682 C14 E12 6 E12 N17 N17 N 0 1 N N N 0.428 60.376 74.765 0.125 0.146 8.070 N17 E12 7 E12 C24 C24 C 0 1 N N N -0.413 60.535 73.489 0.148 -0.663 6.845 C24 E12 8 E12 C6 C6 C 0 1 Y N N 4.304 60.758 72.616 -2.008 1.221 11.423 C6 E12 9 E12 C9 C9 C 0 1 N N N 2.005 57.036 72.928 1.597 -1.010 11.846 C9 E12 10 E12 C10 C10 C 0 1 N N S 1.477 59.297 74.887 0.244 -0.787 9.197 C10 E12 11 E12 C13 C13 C 0 1 N N N 0.784 57.911 74.989 1.711 -1.175 9.374 C13 E12 12 E12 C63 C63 C 0 1 N N N -0.701 62.045 73.395 0.147 0.257 5.624 C63 E12 13 E12 C29 C29 C 0 1 Y N N 1.083 68.622 60.981 -1.524 -1.002 -12.574 C29 E12 14 E12 C3 C3 C 0 1 Y N N 2.751 58.375 72.871 0.314 -0.244 11.646 C3 E12 15 E12 N30 N30 N 0 1 Y N N 2.473 68.594 61.022 -0.369 -0.334 -12.725 N30 E12 16 E12 C31 C31 C 0 1 Y N N 3.258 68.560 62.137 0.268 0.239 -11.662 C31 E12 17 E12 C32 C32 C 0 1 Y N N 2.651 68.527 63.392 -0.261 0.150 -10.426 C32 E12 18 E12 C33 C33 C 0 1 Y N N 1.168 68.531 63.456 -1.471 -0.546 -10.235 C33 E12 19 E12 C34 C34 C 0 1 Y N N 0.399 68.567 62.332 -2.099 -1.120 -11.297 C34 E12 20 E12 O35 O35 O 0 1 N N N 0.494 68.772 59.902 -2.072 -1.506 -13.541 O35 E12 21 E12 C36 C36 C 0 1 N N N 4.787 68.554 61.926 1.565 0.955 -11.943 C36 E12 22 E12 C37 C37 C 0 1 N N S 3.508 68.530 64.655 0.378 0.771 -9.212 C37 E12 23 E12 C38 C38 C 0 1 N N N 5.007 68.250 64.418 1.845 1.096 -9.483 C38 E12 24 E12 C39 C39 C 0 1 N N N 5.520 69.022 63.197 1.926 1.891 -10.792 C39 E12 25 E12 N40 N40 N 0 1 N N N 3.038 67.597 65.754 0.290 -0.168 -8.086 N40 E12 26 E12 C41 C41 C 0 1 N N N 3.190 66.131 65.576 0.266 0.642 -6.861 C41 E12 27 E12 C64 C64 C 0 1 N N N -0.465 62.556 71.994 0.172 -0.586 4.348 C64 E12 28 E12 C65 C65 C 0 1 N N N 1.026 62.586 71.689 0.171 0.334 3.127 C65 E12 29 E12 C66 C66 C 0 1 N N N 1.297 62.498 70.208 0.196 -0.509 1.851 C66 E12 30 E12 C67 C67 C 0 1 N N N 2.781 62.582 69.929 0.195 0.411 0.630 C67 E12 31 E12 C68 C68 C 0 1 N N N 3.345 63.972 70.136 0.220 -0.432 -0.645 C68 E12 32 E12 C69 C69 C 0 1 N N N 4.602 64.242 69.326 0.219 0.488 -1.867 C69 E12 33 E12 C70 C70 C 0 1 N N N 4.808 65.734 69.131 0.243 -0.355 -3.142 C70 E12 34 E12 C71 C71 C 0 1 N N N 3.955 66.334 68.017 0.243 0.565 -4.364 C71 E12 35 E12 C72 C72 C 0 1 N N N 4.182 65.665 66.648 0.267 -0.278 -5.640 C72 E12 36 E12 H2 H2 H 0 1 N N N 3.817 57.717 71.267 0.207 0.259 13.605 H2 E12 37 E12 H5 H5 H 0 1 N N N 3.193 61.484 74.296 -1.955 0.720 9.365 H5 E12 38 E12 H141 1H14 H 0 0 N N N 0.105 56.216 73.706 1.106 -2.768 10.703 H141 E12 39 E12 H142 2H14 H 0 0 N N N -0.100 57.714 72.949 2.846 -2.386 10.757 H142 E12 40 E12 H17 H17 H 0 1 N N N 0.874 61.272 74.961 -0.795 0.555 8.130 H17 E12 41 E12 H241 1H24 H 0 0 N N N -1.327 59.897 73.466 1.047 -1.280 6.835 H241 E12 42 E12 H242 2H24 H 0 0 N N N 0.063 60.106 72.576 -0.732 -1.305 6.817 H242 E12 43 E12 H6 H6 H 0 1 N N N 4.905 61.679 72.524 -2.915 1.802 11.342 H6 E12 44 E12 H9C1 1H9C H 0 0 N N N 2.619 56.245 73.419 2.428 -0.307 11.916 H9C1 E12 45 E12 H9C2 2H9C H 0 0 N N N 1.911 56.576 71.917 1.533 -1.581 12.772 H9C2 E12 46 E12 H10 H10 H 0 1 N N N 2.022 59.469 75.844 -0.340 -1.682 8.985 H10 E12 47 E12 H131 1H13 H 0 0 N N N -0.203 57.998 75.500 2.031 -1.794 8.536 H131 E12 48 E12 H132 2H13 H 0 0 N N N 1.313 57.256 75.720 2.326 -0.277 9.424 H132 E12 49 E12 H631 1H63 H 0 0 N N N -0.115 62.623 74.147 -0.750 0.873 5.634 H631 E12 50 E12 H632 2H63 H 0 0 N N N -1.727 62.291 73.755 1.028 0.898 5.652 H632 E12 51 E12 H30 H30 H 0 1 N N N 2.956 68.600 60.124 0.020 -0.256 -13.610 H30 E12 52 E12 H33 H33 H 0 1 N N N 0.674 68.504 64.442 -1.899 -0.624 -9.247 H33 E12 53 E12 H34 H34 H 0 1 N N N -0.702 68.556 62.404 -3.026 -1.658 -11.160 H34 E12 54 E12 H361 1H36 H 0 0 N N N 5.082 69.156 61.035 1.462 1.536 -12.859 H361 E12 55 E12 H362 2H36 H 0 0 N N N 5.151 67.557 61.584 2.360 0.221 -12.071 H362 E12 56 E12 H37 H37 H 0 1 N N N 3.445 69.562 65.073 -0.151 1.688 -8.956 H37 E12 57 E12 H381 1H38 H 0 0 N N N 5.214 67.158 64.332 2.246 1.693 -8.664 H381 E12 58 E12 H382 2H38 H 0 0 N N N 5.615 68.465 65.327 2.415 0.172 -9.578 H382 E12 59 E12 H391 1H39 H 0 0 N N N 5.444 70.125 63.340 1.222 2.723 -10.760 H391 E12 60 E12 H392 2H39 H 0 0 N N N 6.627 68.946 63.091 2.938 2.270 -10.930 H392 E12 61 E12 H40 H40 H 0 1 N N N 2.060 67.801 65.960 1.155 -0.687 -8.073 H40 E12 62 E12 H411 1H41 H 0 0 N N N 3.488 65.840 64.542 -0.631 1.259 -6.851 H411 E12 63 E12 H412 2H41 H 0 0 N N N 2.221 65.580 65.601 1.147 1.283 -6.833 H412 E12 64 E12 H641 1H64 H 0 0 N N N -0.944 63.549 71.827 1.071 -1.203 4.338 H641 E12 65 E12 H642 2H64 H 0 0 N N N -1.033 61.969 71.235 -0.708 -1.228 4.320 H642 E12 66 E12 H651 1H65 H 0 0 N N N 1.571 61.791 72.249 -0.727 0.950 3.137 H651 E12 67 E12 H652 2H65 H 0 0 N N N 1.514 63.482 72.138 1.052 0.975 3.155 H652 E12 68 E12 H661 1H66 H 0 0 N N N 0.725 63.267 69.637 1.095 -1.126 1.841 H661 E12 69 E12 H662 2H66 H 0 0 N N N 0.844 61.584 69.759 -0.684 -1.151 1.823 H662 E12 70 E12 H671 1H67 H 0 0 N N N 3.015 62.206 68.906 -0.703 1.028 0.640 H671 E12 71 E12 H672 2H67 H 0 0 N N N 3.342 61.831 70.532 1.076 1.052 0.658 H672 E12 72 E12 H681 1H68 H 0 0 N N N 3.523 64.169 71.219 1.118 -1.049 -0.656 H681 E12 73 E12 H682 2H68 H 0 0 N N N 2.570 64.747 69.932 -0.660 -1.074 -0.673 H682 E12 74 E12 H691 1H69 H 0 0 N N N 4.591 63.696 68.354 -0.679 1.105 -1.856 H691 E12 75 E12 H692 2H69 H 0 0 N N N 5.498 63.758 69.781 1.100 1.129 -1.838 H692 E12 76 E12 H701 1H70 H 0 0 N N N 5.887 65.963 68.966 1.142 -0.972 -3.153 H701 E12 77 E12 H702 2H70 H 0 0 N N N 4.644 66.281 70.089 -0.637 -0.997 -3.171 H702 E12 78 E12 H711 1H71 H 0 0 N N N 2.875 66.316 68.292 -0.655 1.182 -4.353 H711 E12 79 E12 H712 2H71 H 0 0 N N N 4.110 67.436 67.950 1.124 1.206 -4.336 H712 E12 80 E12 H721 1H72 H 0 0 N N N 5.233 65.809 66.305 1.166 -0.895 -5.650 H721 E12 81 E12 H722 2H72 H 0 0 N N N 4.171 64.554 66.743 -0.613 -0.920 -5.668 H722 E12 82 # 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 E12 C1 N2 SING Y N 1 E12 C1 O7 DOUB N N 2 E12 C1 C6 SING Y N 3 E12 N2 C3 SING Y N 4 E12 N2 H2 SING N N 5 E12 C4 C5 SING Y N 6 E12 C4 C10 SING N N 7 E12 C4 C3 DOUB Y N 8 E12 C5 C6 DOUB Y N 9 E12 C5 H5 SING N N 10 E12 C14 C9 SING N N 11 E12 C14 C13 SING N N 12 E12 C14 H141 SING N N 13 E12 C14 H142 SING N N 14 E12 N17 C24 SING N N 15 E12 N17 C10 SING N N 16 E12 N17 H17 SING N N 17 E12 C24 C63 SING N N 18 E12 C24 H241 SING N N 19 E12 C24 H242 SING N N 20 E12 C6 H6 SING N N 21 E12 C9 C3 SING N N 22 E12 C9 H9C1 SING N N 23 E12 C9 H9C2 SING N N 24 E12 C10 C13 SING N N 25 E12 C10 H10 SING N N 26 E12 C13 H131 SING N N 27 E12 C13 H132 SING N N 28 E12 C63 C64 SING N N 29 E12 C63 H631 SING N N 30 E12 C63 H632 SING N N 31 E12 C29 N30 SING Y N 32 E12 C29 C34 SING Y N 33 E12 C29 O35 DOUB N N 34 E12 N30 C31 SING Y N 35 E12 N30 H30 SING N N 36 E12 C31 C32 DOUB Y N 37 E12 C31 C36 SING N N 38 E12 C32 C33 SING Y N 39 E12 C32 C37 SING N N 40 E12 C33 C34 DOUB Y N 41 E12 C33 H33 SING N N 42 E12 C34 H34 SING N N 43 E12 C36 C39 SING N N 44 E12 C36 H361 SING N N 45 E12 C36 H362 SING N N 46 E12 C37 C38 SING N N 47 E12 C37 N40 SING N N 48 E12 C37 H37 SING N N 49 E12 C38 C39 SING N N 50 E12 C38 H381 SING N N 51 E12 C38 H382 SING N N 52 E12 C39 H391 SING N N 53 E12 C39 H392 SING N N 54 E12 N40 C41 SING N N 55 E12 N40 H40 SING N N 56 E12 C41 C72 SING N N 57 E12 C41 H411 SING N N 58 E12 C41 H412 SING N N 59 E12 C64 C65 SING N N 60 E12 C64 H641 SING N N 61 E12 C64 H642 SING N N 62 E12 C65 C66 SING N N 63 E12 C65 H651 SING N N 64 E12 C65 H652 SING N N 65 E12 C66 C67 SING N N 66 E12 C66 H661 SING N N 67 E12 C66 H662 SING N N 68 E12 C67 C68 SING N N 69 E12 C67 H671 SING N N 70 E12 C67 H672 SING N N 71 E12 C68 C69 SING N N 72 E12 C68 H681 SING N N 73 E12 C68 H682 SING N N 74 E12 C69 C70 SING N N 75 E12 C69 H691 SING N N 76 E12 C69 H692 SING N N 77 E12 C70 C71 SING N N 78 E12 C70 H701 SING N N 79 E12 C70 H702 SING N N 80 E12 C71 C72 SING N N 81 E12 C71 H711 SING N N 82 E12 C71 H712 SING N N 83 E12 C72 H721 SING N N 84 E12 C72 H722 SING N N 85 # 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 E12 SMILES ACDLabs 10.04 "O=C1C=CC2=C(N1)CCCC2NCCCCCCCCCCCCNC4C3=C(NC(=O)C=C3)CCC4" E12 SMILES_CANONICAL CACTVS 3.341 "O=C1NC2=C(C=C1)[C@H](CCC2)NCCCCCCCCCCCCN[C@H]3CCCC4=C3C=CC(=O)N4" E12 SMILES CACTVS 3.341 "O=C1NC2=C(C=C1)[CH](CCC2)NCCCCCCCCCCCCN[CH]3CCCC4=C3C=CC(=O)N4" E12 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1C[C@@H](C2=C(C1)NC(=O)C=C2)NCCCCCCCCCCCCN[C@H]3CCCC4=C3C=CC(=O)N4" E12 SMILES "OpenEye OEToolkits" 1.5.0 "C1CC(C2=C(C1)NC(=O)C=C2)NCCCCCCCCCCCCNC3CCCC4=C3C=CC(=O)N4" E12 InChI InChI 1.03 "InChI=1S/C30H46N4O2/c35-29-19-17-23-25(13-11-15-27(23)33-29)31-21-9-7-5-3-1-2-4-6-8-10-22-32-26-14-12-16-28-24(26)18-20-30(36)34-28/h17-20,25-26,31-32H,1-16,21-22H2,(H,33,35)(H,34,36)/t25-,26-/m0/s1" E12 InChIKey InChI 1.03 VFFGYPZORQBRNM-UIOOFZCWSA-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 E12 "SYSTEMATIC NAME" ACDLabs 10.04 "(5S,5'S)-5,5'-(dodecane-1,12-diyldiimino)di(5,6,7,8-tetrahydroquinolin-2(1H)-one)" E12 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(5S)-5-[12-[[(5S)-2-oxo-5,6,7,8-tetrahydro-1H-quinolin-5-yl]amino]dodecylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-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 E12 "Create component" 2002-07-30 EBI E12 "Modify descriptor" 2011-06-04 RCSB #