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 2011-06-04 _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 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" AA7 InChI InChI 1.03 "InChI=1S/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)" AA7 InChIKey InChI 1.03 ITZOKHKOFJOBFS-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 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site AA7 "Create component" 2006-04-20 EBI AA7 "Modify descriptor" 2011-06-04 RCSB #