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                    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                        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 InChI            InChI                1.02b 
InChI=1/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/f/h33-34H 
E12 InChIKey         InChI                1.02b VFFGYPZORQBRNM-RMEWAYNCDV 
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 
# 
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 
# 
