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 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 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 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" F11 InChI InChI 1.03 "InChI=1S/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)" F11 InChIKey InChI 1.03 NECDJQNRWSICKG-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 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site F11 "Create component" 2006-05-08 EBI F11 "Modify descriptor" 2011-06-04 RCSB #