data_AA7
# 
_chem_comp.id                                    AA7 
_chem_comp.name                                  "N,N'-DI-1,2,3,4-TETRAHYDROACRIDIN-9-YLHEPTANE-1,7-DIAMINE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C33 H40 N4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-04-20 
_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                        492.698 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     AA7 
_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        2CKM 
_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 
AA7 C1   C1   C 0 1 Y N N -4.120 59.743 73.369 -7.738 -1.084 0.628  C1   AA7 1  
AA7 C2   C2   C 0 1 Y N N -2.756 60.198 73.381 -6.652 -1.060 -0.228 C2   AA7 2  
AA7 C3   C3   C 0 1 N N N -2.016 60.171 74.680 -6.091 -2.302 -0.869 C3   AA7 3  
AA7 C4   C4   C 0 1 N N N -2.669 59.334 75.782 -6.573 -3.550 -0.134 C4   AA7 4  
AA7 C5   C5   C 0 1 N N N -4.165 59.698 75.876 -8.099 -3.473 -0.001 C5   AA7 5  
AA7 C6   C6   C 0 1 N N N -4.851 59.281 74.603 -8.441 -2.368 0.996  C6   AA7 6  
AA7 N7   N7   N 0 1 Y N N -4.815 59.692 72.180 -8.206 0.030  1.165  N7   AA7 7  
AA7 C8   C8   C 0 1 Y N N -4.326 60.038 70.949 -7.667 1.226  0.922  C8   AA7 8  
AA7 C9   C9   C 0 1 Y N N -2.940 60.546 70.844 -6.548 1.330  0.062  C9   AA7 9  
AA7 C10  C10  C 0 1 Y N N -2.118 60.664 72.148 -6.038 0.152  -0.529 C10  AA7 10 
AA7 N11  N11  N 0 1 N N N -0.792 61.213 72.125 -4.947 0.202  -1.383 N11  AA7 11 
AA7 C14  C14  C 0 1 Y N N -2.532 60.850 69.476 -5.984 2.586  -0.197 C14  AA7 12 
AA7 C15  C15  C 0 1 Y N N -3.401 60.687 68.381 -6.514 3.696  0.390  C15  AA7 13 
AA7 C16  C16  C 0 1 Y N N -4.757 60.203 68.538 -7.612 3.597  1.241  C16  AA7 14 
AA7 C17  C17  C 0 1 Y N N -5.212 59.880 69.829 -8.186 2.393  1.509  C17  AA7 15 
AA7 C19  C19  C 0 1 N N N 1.552  67.339 66.825 3.746  0.051  -0.534 C19  AA7 16 
AA7 C20  C20  C 0 1 N N N 0.787  67.348 68.148 2.497  0.033  -1.417 C20  AA7 17 
AA7 C21  C21  C 0 1 N N N 1.307  66.342 69.167 1.249  0.107  -0.535 C21  AA7 18 
AA7 C22  C22  C 0 1 N N N 0.198  65.589 69.918 -0.001 0.089  -1.417 C22  AA7 19 
AA7 C23  C23  C 0 1 N N N 0.659  64.173 70.250 -1.249 0.163  -0.535 C23  AA7 20 
AA7 C24  C24  C 0 1 N N N -0.357 63.415 71.078 -2.499 0.146  -1.418 C24  AA7 21 
AA7 C25  C25  C 0 1 N N N 0.010  61.936 71.117 -3.747 0.219  -0.536 C25  AA7 22 
AA7 C26  C26  C 0 1 Y N N 5.067  68.809 64.034 7.842  0.941  0.663  C26  AA7 23 
AA7 C27  C27  C 0 1 Y N N 3.745  68.486 64.513 6.760  1.043  -0.194 C27  AA7 24 
AA7 C28  C28  C 0 1 N N N 2.767  67.858 63.494 6.322  2.349  -0.803 C28  AA7 25 
AA7 C29  C29  C 0 1 N N N 3.410  67.272 62.205 6.920  3.526  -0.035 C29  AA7 26 
AA7 C30  C30  C 0 1 N N N 4.334  68.311 61.588 8.431  3.299  0.095  C30  AA7 27 
AA7 C31  C31  C 0 1 N N N 5.511  68.597 62.572 8.663  2.142  1.063  C31  AA7 28 
AA7 N32  N32  N 0 1 Y N N 5.982  69.321 64.925 8.199  -0.227 1.171  N32  AA7 29 
AA7 C33  C33  C 0 1 Y N N 5.748  69.549 66.269 7.549  -1.358 0.897  C33  AA7 30 
AA7 C34  C34  C 0 1 Y N N 4.452  69.255 66.808 6.426  -1.332 0.035  C34  AA7 31 
AA7 C35  C35  C 0 1 Y N N 3.419  68.740 65.917 6.033  -0.097 -0.525 C35  AA7 32 
AA7 N36  N36  N 0 1 N N N 2.232  68.635 66.577 4.945  -0.020 -1.381 N36  AA7 33 
AA7 C39  C39  C 0 1 Y N N 4.280  69.526 68.223 5.745  -2.522 -0.257 C39  AA7 34 
AA7 C40  C40  C 0 1 Y N N 5.315  70.055 68.993 6.165  -3.692 0.302  C40  AA7 35 
AA7 C41  C41  C 0 1 Y N N 6.582  70.336 68.402 7.266  -3.721 1.155  C41  AA7 36 
AA7 C42  C42  C 0 1 Y N N 6.791  70.079 67.049 7.952  -2.585 1.454  C42  AA7 37 
AA7 H3C1 1H3C H 0 0 N N N -1.999 61.208 75.048 -6.417 -2.348 -1.908 H3C1 AA7 38 
AA7 H3C2 2H3C H 0 0 N N N -1.019 59.748 74.487 -5.002 -2.263 -0.836 H3C2 AA7 39 
AA7 H4C1 1H4C H 0 0 N N N -2.177 59.541 76.744 -6.299 -4.440 -0.701 H4C1 AA7 40 
AA7 H4C2 2H4C H 0 0 N N N -2.564 58.265 75.544 -6.120 -3.591 0.857  H4C2 AA7 41 
AA7 H5C1 1H5C H 0 0 N N N -4.275 60.783 76.019 -8.539 -3.241 -0.970 H5C1 AA7 42 
AA7 H5C2 2H5C H 0 0 N N N -4.620 59.174 76.730 -8.484 -4.426 0.362  H5C2 AA7 43 
AA7 H6C1 1H6C H 0 0 N N N -4.877 58.181 74.583 -9.518 -2.202 0.993  H6C1 AA7 44 
AA7 H6C2 2H6C H 0 0 N N N -5.860 59.719 74.593 -8.128 -2.675 1.994  H6C2 AA7 45 
AA7 H11  H11  H 0 1 N N N -0.831 61.877 72.871 -4.985 1.096  -1.850 H11  AA7 46 
AA7 H14  H14  H 0 1 N N N -1.530 61.212 69.298 -5.132 2.674  -0.855 H14  AA7 47 
AA7 H15  H15  H 0 1 N N N -3.045 60.931 67.391 -6.077 4.664  0.192  H15  AA7 48 
AA7 H16  H16  H 0 1 N N N -5.405 60.092 67.681 -8.015 4.491  1.694  H16  AA7 49 
AA7 H17  H17  H 0 1 N N N -6.218 59.517 69.977 -9.038 2.334  2.171  H17  AA7 50 
AA7 H191 1H19 H 0 0 N N N 2.318  66.552 66.875 3.767  0.972  0.048  H191 AA7 51 
AA7 H192 2H19 H 0 0 N N N 0.841  67.150 66.007 3.727  -0.805 0.140  H192 AA7 52 
AA7 H201 1H20 H 0 0 N N N -0.253 67.069 67.921 2.476  -0.888 -1.999 H201 AA7 53 
AA7 H202 2H20 H 0 0 N N N 0.876  68.353 68.586 2.516  0.889  -2.091 H202 AA7 54 
AA7 H211 1H21 H 0 0 N N N 1.877  66.909 69.918 1.269  1.028  0.048  H211 AA7 55 
AA7 H212 2H21 H 0 0 N N N 1.920  65.601 68.632 1.229  -0.749 0.140  H212 AA7 56 
AA7 H221 1H22 H 0 0 N N N -0.697 65.537 69.281 -0.022 -0.832 -2.000 H221 AA7 57 
AA7 H222 2H22 H 0 0 N N N -0.036 66.123 70.851 0.018  0.945  -2.092 H222 AA7 58 
AA7 H231 1H23 H 0 0 N N N 1.585  64.249 70.839 -1.269 -0.693 0.139  H231 AA7 59 
AA7 H232 2H23 H 0 0 N N N 0.819  63.628 69.308 -1.229 1.084  0.047  H232 AA7 60 
AA7 H241 1H24 H 0 0 N N N -1.353 63.531 70.626 -2.480 1.002  -2.092 H241 AA7 61 
AA7 H242 2H24 H 0 0 N N N -0.365 63.816 72.102 -2.520 -0.776 -2.000 H242 AA7 62 
AA7 H251 1H25 H 0 0 N N N -0.195 61.499 70.129 -3.767 -0.637 0.138  H251 AA7 63 
AA7 H252 2H25 H 0 0 N N N 1.075  61.840 71.374 -3.727 1.140  0.046  H252 AA7 64 
AA7 H281 1H28 H 0 0 N N N 2.115  68.678 63.159 6.654  2.390  -1.840 H281 AA7 65 
AA7 H282 2H28 H 0 0 N N N 2.245  67.035 64.004 5.235  2.414  -0.771 H282 AA7 66 
AA7 H291 1H29 H 0 0 N N N 2.620  67.008 61.486 6.734  4.452  -0.580 H291 AA7 67 
AA7 H292 2H29 H 0 0 N N N 3.987  66.371 62.459 6.471  3.585  0.956  H292 AA7 68 
AA7 H301 1H30 H 0 0 N N N 3.774  69.239 61.400 8.850  3.051  -0.880 H301 AA7 69 
AA7 H302 2H30 H 0 0 N N N 4.733  67.931 60.636 8.905  4.201  0.482  H302 AA7 70 
AA7 H311 1H31 H 0 0 N N N 6.163  67.711 62.559 9.719  1.873  1.055  H311 AA7 71 
AA7 H312 2H31 H 0 0 N N N 6.021  69.512 62.235 8.379  2.452  2.069  H312 AA7 72 
AA7 H36  H36  H 0 1 N N N 1.584  69.170 66.035 4.900  -0.900 -1.873 H36  AA7 73 
AA7 H39  H39  H 0 1 N N N 3.330  69.313 68.690 4.891  -2.511 -0.917 H39  AA7 74 
AA7 H40  H40  H 0 1 N N N 5.156  70.253 70.043 5.638  -4.608 0.080  H40  AA7 75 
AA7 H41  H41  H 0 1 N N N 7.379  70.748 69.003 7.580  -4.661 1.585  H41  AA7 76 
AA7 H42  H42  H 0 1 N N N 7.751  70.286 66.600 8.804  -2.625 2.117  H42  AA7 77 
# 
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 
AA7 C1  C2   DOUB Y N 1  
AA7 C1  C6   SING N N 2  
AA7 C1  N7   SING Y N 3  
AA7 C2  C3   SING N N 4  
AA7 C2  C10  SING Y N 5  
AA7 C3  C4   SING N N 6  
AA7 C3  H3C1 SING N N 7  
AA7 C3  H3C2 SING N N 8  
AA7 C4  C5   SING N N 9  
AA7 C4  H4C1 SING N N 10 
AA7 C4  H4C2 SING N N 11 
AA7 C5  C6   SING N N 12 
AA7 C5  H5C1 SING N N 13 
AA7 C5  H5C2 SING N N 14 
AA7 C6  H6C1 SING N N 15 
AA7 C6  H6C2 SING N N 16 
AA7 N7  C8   DOUB Y N 17 
AA7 C8  C9   SING Y N 18 
AA7 C8  C17  SING Y N 19 
AA7 C9  C10  DOUB Y N 20 
AA7 C9  C14  SING Y N 21 
AA7 C10 N11  SING N N 22 
AA7 N11 C25  SING N N 23 
AA7 N11 H11  SING N N 24 
AA7 C14 C15  DOUB Y N 25 
AA7 C14 H14  SING N N 26 
AA7 C15 C16  SING Y N 27 
AA7 C15 H15  SING N N 28 
AA7 C16 C17  DOUB Y N 29 
AA7 C16 H16  SING N N 30 
AA7 C17 H17  SING N N 31 
AA7 C19 C20  SING N N 32 
AA7 C19 N36  SING N N 33 
AA7 C19 H191 SING N N 34 
AA7 C19 H192 SING N N 35 
AA7 C20 C21  SING N N 36 
AA7 C20 H201 SING N N 37 
AA7 C20 H202 SING N N 38 
AA7 C21 C22  SING N N 39 
AA7 C21 H211 SING N N 40 
AA7 C21 H212 SING N N 41 
AA7 C22 C23  SING N N 42 
AA7 C22 H221 SING N N 43 
AA7 C22 H222 SING N N 44 
AA7 C23 C24  SING N N 45 
AA7 C23 H231 SING N N 46 
AA7 C23 H232 SING N N 47 
AA7 C24 C25  SING N N 48 
AA7 C24 H241 SING N N 49 
AA7 C24 H242 SING N N 50 
AA7 C25 H251 SING N N 51 
AA7 C25 H252 SING N N 52 
AA7 C26 C27  DOUB Y N 53 
AA7 C26 C31  SING N N 54 
AA7 C26 N32  SING Y N 55 
AA7 C27 C28  SING N N 56 
AA7 C27 C35  SING Y N 57 
AA7 C28 C29  SING N N 58 
AA7 C28 H281 SING N N 59 
AA7 C28 H282 SING N N 60 
AA7 C29 C30  SING N N 61 
AA7 C29 H291 SING N N 62 
AA7 C29 H292 SING N N 63 
AA7 C30 C31  SING N N 64 
AA7 C30 H301 SING N N 65 
AA7 C30 H302 SING N N 66 
AA7 C31 H311 SING N N 67 
AA7 C31 H312 SING N N 68 
AA7 N32 C33  DOUB Y N 69 
AA7 C33 C34  SING Y N 70 
AA7 C33 C42  SING Y N 71 
AA7 C34 C35  DOUB Y N 72 
AA7 C34 C39  SING Y N 73 
AA7 C35 N36  SING N N 74 
AA7 N36 H36  SING N N 75 
AA7 C39 C40  DOUB Y N 76 
AA7 C39 H39  SING N N 77 
AA7 C40 C41  SING Y N 78 
AA7 C40 H40  SING N N 79 
AA7 C41 C42  DOUB Y N 80 
AA7 C41 H41  SING N N 81 
AA7 C42 H42  SING N N 82 
# 
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 
AA7 SMILES           ACDLabs              10.04 n2c1c(cccc1)c(c3c2CCCC3)NCCCCCCCNc4c6c(nc5c4CCCC5)cccc6 
AA7 InChI            InChI                1.02b 
InChI=1/C33H40N4/c1(2-12-22-34-32-24-14-4-8-18-28(24)36-29-19-9-5-15-25(29)32)3-13-23-35-33-26-16-6-10-20-30(26)37-31-21-11-7-17-27(31)33/h4,6,8,10,14,16,18,20H,1-3,5,7,9,11-13,15,17,19,21-23H2,(H,34,36)(H,35,37)/f/h34-35H 
AA7 InChIKey         InChI                1.02b ITZOKHKOFJOBFS-YNDYHMGXCK 
AA7 SMILES_CANONICAL CACTVS               3.341 C(CCCNc1c2CCCCc2nc3ccccc13)CCCNc4c5CCCCc5nc6ccccc46 
AA7 SMILES           CACTVS               3.341 C(CCCNc1c2CCCCc2nc3ccccc13)CCCNc4c5CCCCc5nc6ccccc46 
AA7 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)c(c3c(n2)CCCC3)NCCCCCCCNc4c5ccccc5nc6c4CCCC6 
AA7 SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)c(c3c(n2)CCCC3)NCCCCCCCNc4c5ccccc5nc6c4CCCC6 
# 
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 
AA7 "SYSTEMATIC NAME" ACDLabs              10.04 "N,N'-di-1,2,3,4-tetrahydroacridin-9-ylheptane-1,7-diamine"   
AA7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N,N'-bis(1,2,3,4-tetrahydroacridin-9-yl)heptane-1,7-diamine" 
# 
