data_F11
# 
_chem_comp.id                                    F11 
_chem_comp.name                                  "N,N'-DI-1,2,3,4-TETRAHYDROACRIDIN-9-YLPENTANE-1,5-DIAMINE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C31 H36 N4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-05-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        464.644 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     F11 
_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        2CMF 
_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 
F11 C1   C1   C 0 1 Y N N 2.681  61.349 70.904 -6.499 1.046  -0.570 C1   F11 1  
F11 C2   C2   C 0 1 Y N N 2.355  62.642 70.394 -5.412 1.033  0.286  C2   F11 2  
F11 C3   C3   C 0 1 N N N 3.349  63.329 69.454 -4.863 2.281  0.926  C3   F11 3  
F11 C4   C4   C 0 1 N N N 4.474  62.417 68.894 -5.356 3.524  0.188  C4   F11 4  
F11 C5   C5   C 0 1 N N N 5.108  61.575 70.040 -6.881 3.432  0.056  C5   F11 5  
F11 C6   C6   C 0 1 N N N 4.009  60.626 70.583 -7.213 2.323  -0.939 C6   F11 6  
F11 N7   N7   N 0 1 Y N N 1.775  60.716 71.746 -6.957 -0.073 -1.105 N7   F11 7  
F11 C8   C8   C 0 1 Y N N 0.537  61.254 72.141 -6.407 -1.264 -0.860 C8   F11 8  
F11 C9   C9   C 0 1 Y N N 0.179  62.574 71.656 -5.287 -1.356 -0.001 C9   F11 9  
F11 C10  C10  C 0 1 Y N N 1.129  63.270 70.799 -4.787 -0.173 0.588  C10  F11 10 
F11 N11  N11  N 0 1 N N N 0.726  64.520 70.517 -3.696 -0.212 1.443  N11  F11 11 
F11 C14  C14  C 0 1 Y N N -1.118 63.083 72.080 -4.712 -2.607 0.261  C14  F11 12 
F11 C15  C15  C 0 1 Y N N -1.950 62.343 72.919 -5.232 -3.723 -0.325 C15  F11 13 
F11 C16  C16  C 0 1 Y N N -1.558 61.038 73.401 -6.331 -3.635 -1.175 C16  F11 14 
F11 C17  C17  C 0 1 Y N N -0.322 60.497 73.008 -6.916 -2.436 -1.446 C17  F11 15 
F11 C19  C19  C 0 1 N N N 1.438  69.168 67.427 2.498  -0.062 0.593  C19  F11 16 
F11 C20  C20  C 0 1 N N N 1.140  67.680 67.451 1.248  -0.055 1.476  C20  F11 17 
F11 C21  C21  C 0 1 N N N 1.318  67.191 68.868 0.001  -0.141 0.594  C21  F11 18 
F11 C24  C24  C 0 1 N N N 0.103  66.503 69.385 -1.249 -0.133 1.477  C24  F11 19 
F11 C25  C25  C 0 1 N N N 0.253  65.004 69.253 -2.496 -0.220 0.595  C25  F11 20 
F11 C26  C26  C 0 1 Y N N 5.181  69.261 64.018 6.601  -0.917 -0.604 C26  F11 21 
F11 C27  C27  C 0 1 Y N N 3.825  69.189 64.415 5.521  -1.028 0.254  C27  F11 22 
F11 C28  C28  C 0 1 N N N 2.814  68.704 63.403 5.095  -2.337 0.864  C28  F11 23 
F11 C29  C29  C 0 1 N N N 3.387  67.988 62.199 5.703  -3.510 0.098  C29  F11 24 
F11 C30  C30  C 0 1 N N N 4.489  68.838 61.600 7.212  -3.269 -0.033 C30  F11 25 
F11 C31  C31  C 0 1 N N N 5.645  68.932 62.630 7.433  -2.111 -1.002 C31  F11 26 
F11 N32  N32  N 0 1 Y N N 6.130  69.663 64.930 6.948  0.253  -1.113 N32  F11 27 
F11 C33  C33  C 0 1 Y N N 5.883  69.998 66.249 6.287  1.379  -0.841 C33  F11 28 
F11 C34  C34  C 0 1 Y N N 4.512  69.946 66.738 5.165  1.344  0.021  C34  F11 29 
F11 C35  C35  C 0 1 Y N N 3.436  69.574 65.740 4.783  0.106  0.584  C35  F11 30 
F11 N36  N36  N 0 1 N N N 2.102  69.626 66.185 3.696  0.021  1.439  N36  F11 31 
F11 C39  C39  C 0 1 Y N N 4.366  70.306 68.134 4.474  2.528  0.311  C39  F11 32 
F11 C40  C40  C 0 1 Y N N 5.460  70.694 68.940 4.883  3.701  -0.249 C40  F11 33 
F11 C41  C41  C 0 1 Y N N 6.798  70.753 68.412 5.983  3.739  -1.102 C41  F11 34 
F11 C42  C42  C 0 1 Y N N 7.009  70.399 67.075 6.680  2.608  -1.400 C42  F11 35 
F11 H3C1 1H3C H 0 0 N N N 3.851  64.104 70.052 -5.189 2.326  1.965  H3C1 F11 36 
F11 H3C2 2H3C H 0 0 N N N 2.780  63.718 68.597 -3.774 2.252  0.892  H3C2 F11 37 
F11 H4C1 1H4C H 0 0 N N N 5.253  63.047 68.439 -5.090 4.417  0.754  H4C1 F11 38 
F11 H4C2 2H4C H 0 0 N N N 4.048  61.739 68.140 -4.903 3.567  -0.802 H4C2 F11 39 
F11 H5C1 1H5C H 0 0 N N N 5.483  62.231 70.840 -7.319 3.197  1.026  H5C1 F11 40 
F11 H5C2 2H5C H 0 0 N N N 5.957  60.991 69.656 -7.275 4.381  -0.308 H5C2 F11 41 
F11 H6C1 1H6C H 0 0 N N N 3.798  59.885 69.798 -8.289 2.147  -0.935 H6C1 F11 42 
F11 H6C2 2H6C H 0 0 N N N 4.381  60.163 71.509 -6.904 2.632  -1.938 H6C2 F11 43 
F11 H11  H11  H 0 1 N N N -0.042 64.674 71.139 -3.726 -1.106 1.911  H11  F11 44 
F11 H14  H14  H 0 1 N N N -1.442 64.054 71.737 -3.859 -2.686 0.919  H14  F11 45 
F11 H15  H15  H 0 1 N N N -2.905 62.752 73.214 -4.786 -4.686 -0.126 H15  F11 46 
F11 H16  H16  H 0 1 N N N -2.210 60.483 74.059 -6.725 -4.533 -1.628 H16  F11 47 
F11 H17  H17  H 0 1 N N N -0.020 59.520 73.355 -7.768 -2.386 -2.107 H17  F11 48 
F11 H191 1H19 H 0 0 N N N 2.131  69.371 68.257 2.527  -0.984 0.012  H191 F11 49 
F11 H192 2H19 H 0 0 N N N 0.484  69.708 67.522 2.471  0.793  -0.083 H192 F11 50 
F11 H201 1H20 H 0 0 N N N 1.821  67.144 66.774 1.220  0.867  2.057  H201 F11 51 
F11 H202 2H20 H 0 0 N N N 0.107  67.498 67.118 1.276  -0.909 2.151  H202 F11 52 
F11 H211 1H21 H 0 0 N N N 1.508  68.066 69.506 0.030  -1.063 0.013  H211 F11 53 
F11 H212 2H21 H 0 0 N N N 2.158  66.481 68.890 -0.026 0.714  -0.081 H212 F11 54 
F11 H241 1H24 H 0 0 N N N -0.770 66.829 68.800 -1.221 -0.988 2.153  H241 F11 55 
F11 H242 2H24 H 0 0 N N N -0.035 66.761 70.445 -1.278 0.788  2.058  H242 F11 56 
F11 H251 1H25 H 0 0 N N N -0.706 64.535 68.987 -2.524 0.635  -0.080 H251 F11 57 
F11 H252 2H25 H 0 0 N N N 0.972  64.760 68.457 -2.468 -1.141 0.014  H252 F11 58 
F11 H281 1H28 H 0 0 N N N 2.316  69.604 63.014 5.427  -2.374 1.902  H281 F11 59 
F11 H282 2H28 H 0 0 N N N 2.143  68.001 63.917 4.008  -2.411 0.832  H282 F11 60 
F11 H291 1H29 H 0 0 N N N 2.596  67.824 61.452 5.525  -4.436 0.644  H291 F11 61 
F11 H292 2H29 H 0 0 N N N 3.797  67.015 62.508 5.254  -3.574 -0.893 H292 F11 62 
F11 H301 1H30 H 0 0 N N N 4.107  69.843 61.366 7.628  -3.016 0.942  H301 F11 63 
F11 H302 2H30 H 0 0 N N N 4.853  68.377 60.670 7.694  -4.167 -0.418 H302 F11 64 
F11 H311 1H31 H 0 0 N N N 6.127  67.944 62.672 8.487  -1.833 -0.995 H311 F11 65 
F11 H312 2H31 H 0 0 N N N 6.334  69.724 62.302 7.152  -2.425 -2.008 H312 F11 66 
F11 H36  H36  H 0 1 N N N 1.621  69.104 65.481 3.644  0.901  1.930  H36  F11 67 
F11 H39  H39  H 0 1 N N N 3.381  70.277 68.576 3.619  2.510  0.972  H39  F11 68 
F11 H40  H40  H 0 1 N N N 5.289  70.952 69.975 4.347  4.613  -0.028 H40  F11 69 
F11 H41  H41  H 0 1 N N N 7.623  71.064 69.036 6.288  4.680  -1.534 H41  F11 70 
F11 H42  H42  H 0 1 N N N 8.005  70.424 66.658 7.531  2.655  -2.063 H42  F11 71 
# 
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 
F11 C1  C2   DOUB Y N 1  
F11 C1  C6   SING N N 2  
F11 C1  N7   SING Y N 3  
F11 C2  C3   SING N N 4  
F11 C2  C10  SING Y N 5  
F11 C3  C4   SING N N 6  
F11 C3  H3C1 SING N N 7  
F11 C3  H3C2 SING N N 8  
F11 C4  C5   SING N N 9  
F11 C4  H4C1 SING N N 10 
F11 C4  H4C2 SING N N 11 
F11 C5  C6   SING N N 12 
F11 C5  H5C1 SING N N 13 
F11 C5  H5C2 SING N N 14 
F11 C6  H6C1 SING N N 15 
F11 C6  H6C2 SING N N 16 
F11 N7  C8   DOUB Y N 17 
F11 C8  C9   SING Y N 18 
F11 C8  C17  SING Y N 19 
F11 C9  C10  DOUB Y N 20 
F11 C9  C14  SING Y N 21 
F11 C10 N11  SING N N 22 
F11 N11 C25  SING N N 23 
F11 N11 H11  SING N N 24 
F11 C14 C15  DOUB Y N 25 
F11 C14 H14  SING N N 26 
F11 C15 C16  SING Y N 27 
F11 C15 H15  SING N N 28 
F11 C16 C17  DOUB Y N 29 
F11 C16 H16  SING N N 30 
F11 C17 H17  SING N N 31 
F11 C19 C20  SING N N 32 
F11 C19 N36  SING N N 33 
F11 C19 H191 SING N N 34 
F11 C19 H192 SING N N 35 
F11 C20 C21  SING N N 36 
F11 C20 H201 SING N N 37 
F11 C20 H202 SING N N 38 
F11 C21 C24  SING N N 39 
F11 C21 H211 SING N N 40 
F11 C21 H212 SING N N 41 
F11 C24 C25  SING N N 42 
F11 C24 H241 SING N N 43 
F11 C24 H242 SING N N 44 
F11 C25 H251 SING N N 45 
F11 C25 H252 SING N N 46 
F11 C26 C27  SING Y N 47 
F11 C26 C31  SING N N 48 
F11 C26 N32  DOUB Y N 49 
F11 C27 C28  SING N N 50 
F11 C27 C35  DOUB Y N 51 
F11 C28 C29  SING N N 52 
F11 C28 H281 SING N N 53 
F11 C28 H282 SING N N 54 
F11 C29 C30  SING N N 55 
F11 C29 H291 SING N N 56 
F11 C29 H292 SING N N 57 
F11 C30 C31  SING N N 58 
F11 C30 H301 SING N N 59 
F11 C30 H302 SING N N 60 
F11 C31 H311 SING N N 61 
F11 C31 H312 SING N N 62 
F11 N32 C33  SING Y N 63 
F11 C33 C34  DOUB Y N 64 
F11 C33 C42  SING Y N 65 
F11 C34 C35  SING Y N 66 
F11 C34 C39  SING Y N 67 
F11 C35 N36  SING N N 68 
F11 N36 H36  SING N N 69 
F11 C39 C40  DOUB Y N 70 
F11 C39 H39  SING N N 71 
F11 C40 C41  SING Y N 72 
F11 C40 H40  SING N N 73 
F11 C41 C42  DOUB Y N 74 
F11 C41 H41  SING N N 75 
F11 C42 H42  SING N N 76 
# 
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 
F11 SMILES           ACDLabs              10.04 n2c1c(cccc1)c(c3c2CCCC3)NCCCCCNc4c6c(nc5c4CCCC5)cccc6 
F11 InChI            InChI                1.02b 
InChI=1/C31H36N4/c1(10-20-32-30-22-12-2-6-16-26(22)34-27-17-7-3-13-23(27)30)11-21-33-31-24-14-4-8-18-28(24)35-29-19-9-5-15-25(29)31/h2,4,6,8,12,14,16,18H,1,3,5,7,9-11,13,15,17,19-21H2,(H,32,34)(H,33,35)/f/h32-33H 
F11 InChIKey         InChI                1.02b NECDJQNRWSICKG-MJHPXVFFCV 
F11 SMILES_CANONICAL CACTVS               3.341 C(CCNc1c2CCCCc2nc3ccccc13)CCNc4c5CCCCc5nc6ccccc46 
F11 SMILES           CACTVS               3.341 C(CCNc1c2CCCCc2nc3ccccc13)CCNc4c5CCCCc5nc6ccccc46 
F11 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)c(c3c(n2)CCCC3)NCCCCCNc4c5ccccc5nc6c4CCCC6 
F11 SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)c(c3c(n2)CCCC3)NCCCCCNc4c5ccccc5nc6c4CCCC6 
# 
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 
F11 "SYSTEMATIC NAME" ACDLabs              10.04 "N,N'-di-1,2,3,4-tetrahydroacridin-9-ylpentane-1,5-diamine"   
F11 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N,N'-bis(1,2,3,4-tetrahydroacridin-9-yl)pentane-1,5-diamine" 
# 
