data_74S # _chem_comp.id 74S _chem_comp.name "9-[[1-[8-methyl-8-(2-phenylethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]triazol-4-yl]methyl]carbazole " _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C31 H34 N5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2016-10-20 _chem_comp.pdbx_modified_date 2016-10-28 _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 476.635 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ? _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 5KZU _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 74S C10 C1 C 0 1 N N N 57.609 103.616 0.236 4.060 -0.158 -0.576 C10 74S 1 74S C13 C2 C 0 1 Y N N 59.178 104.874 2.104 3.850 2.647 1.137 C13 74S 2 74S C15 C3 C 0 1 Y N N 59.275 106.327 4.054 4.295 4.779 0.143 C15 74S 3 74S C17 C4 C 0 1 Y N N 57.583 106.613 2.315 5.445 2.830 -0.639 C17 74S 4 74S C21 C5 C 0 1 Y N N 62.086 99.997 0.451 -1.301 0.061 0.787 C21 74S 5 74S C22 C6 C 0 1 Y N N 61.227 99.964 -0.536 -0.089 -0.176 0.233 C22 74S 6 74S C26 C7 C 0 1 Y N N 66.125 100.744 1.840 -5.205 0.229 -1.242 C26 74S 7 74S C28 C8 C 0 1 Y N N 64.395 99.787 2.735 -4.565 0.548 0.950 C28 74S 8 74S C32 C9 C 0 1 Y N N 67.272 101.395 1.571 -5.825 -0.029 -2.462 C32 74S 9 74S C31 C10 C 0 1 Y N N 67.721 101.558 0.263 -5.120 0.130 -3.635 C31 74S 10 74S C30 C11 C 0 1 Y N N 66.948 101.022 -0.757 -3.797 0.544 -3.604 C30 74S 11 74S C29 C12 C 0 1 Y N N 65.770 100.355 -0.423 -3.171 0.802 -2.404 C29 74S 12 74S C25 C13 C 0 1 Y N N 65.374 100.224 0.851 -3.867 0.649 -1.208 C25 74S 13 74S C27 C14 C 0 1 Y N N 65.517 100.473 3.008 -5.659 0.167 0.160 C27 74S 14 74S C33 C15 C 0 1 Y N N 65.842 100.766 4.284 -6.870 -0.171 0.761 C33 74S 15 74S C34 C16 C 0 1 Y N N 65.039 100.358 5.351 -6.987 -0.131 2.133 C34 74S 16 74S C35 C17 C 0 1 Y N N 63.882 99.652 5.068 -5.906 0.245 2.916 C35 74S 17 74S C36 C18 C 0 1 Y N N 63.590 99.386 3.730 -4.703 0.583 2.334 C36 74S 18 74S N24 N1 N 0 1 Y N N 64.301 99.627 1.408 -3.501 0.833 0.113 N24 74S 19 74S C23 C19 C 0 1 N N N 63.139 98.908 0.782 -2.175 1.267 0.562 C23 74S 20 74S N20 N2 N 0 1 Y N N 61.951 101.109 1.147 -1.573 -0.989 1.570 N20 74S 21 74S N19 N3 N 0 1 Y N N 60.995 101.826 0.592 -0.594 -1.822 1.504 N19 74S 22 74S N18 N4 N 0 1 Y N N 60.536 101.104 -0.490 0.320 -1.371 0.718 N18 74S 23 74S C07 C20 C 0 1 N N N 59.376 101.513 -1.314 1.582 -2.042 0.396 C07 74S 24 74S C08 C21 C 0 1 N N N 59.396 103.049 -1.503 2.688 -1.513 1.314 C08 74S 25 74S C06 C22 C 0 1 N N N 58.266 101.098 -0.538 1.947 -1.766 -1.066 C06 74S 26 74S C04 C23 C 0 1 N N S 56.877 101.402 -1.156 3.341 -2.348 -1.349 C04 74S 27 74S C03 C24 C 0 1 N N N 56.288 102.029 -1.938 3.375 -3.789 -0.789 C03 74S 28 74S C02 C25 C 0 1 N N N 57.050 102.689 -2.992 3.831 -3.633 0.676 C02 74S 29 74S C01 C26 C 0 1 N N R 58.158 103.607 -2.380 4.032 -2.112 0.869 C01 74S 30 74S N05 N5 N 1 1 N N N 57.264 102.998 -1.166 4.310 -1.604 -0.501 N05 74S 31 74S C72 C27 C 0 1 N N N 56.041 104.010 -1.093 5.690 -1.911 -0.900 C72 74S 32 74S C11 C28 C 0 1 N N N 57.485 105.178 0.370 5.021 0.575 0.362 C11 74S 33 74S C12 C29 C 0 1 Y N N 58.057 105.547 1.586 4.765 2.058 0.284 C12 74S 34 74S C14 C30 C 0 1 Y N N 59.786 105.251 3.321 3.615 4.008 1.066 C14 74S 35 74S C16 C31 C 0 1 Y N N 58.173 106.992 3.520 5.210 4.190 -0.710 C16 74S 36 74S H1 H1 H 0 1 N N N 56.932 103.163 0.975 4.218 0.185 -1.599 H1 74S 37 74S H2 H2 H 0 1 N N N 58.648 103.343 0.474 3.033 0.049 -0.278 H2 74S 38 74S H3 H3 H 0 1 N N N 59.587 104.041 1.552 3.315 2.044 1.855 H3 74S 39 74S H4 H4 H 0 1 N N N 59.715 106.629 4.993 4.111 5.842 0.087 H4 74S 40 74S H5 H5 H 0 1 N N N 56.734 107.169 1.945 6.160 2.370 -1.305 H5 74S 41 74S H6 H6 H 0 1 N N N 61.101 99.165 -1.252 0.444 0.461 -0.458 H6 74S 42 74S H7 H7 H 0 1 N N N 67.855 101.799 2.385 -6.855 -0.352 -2.488 H7 74S 43 74S H8 H8 H 0 1 N N N 68.640 102.084 0.050 -5.599 -0.070 -4.582 H8 74S 44 74S H9 H9 H 0 1 N N N 67.253 101.119 -1.789 -3.252 0.665 -4.529 H9 74S 45 74S H10 H10 H 0 1 N N N 65.162 99.934 -1.210 -2.141 1.125 -2.391 H10 74S 46 74S H11 H11 H 0 1 N N N 66.742 101.328 4.485 -7.713 -0.464 0.153 H11 74S 47 74S H12 H12 H 0 1 N N N 65.313 100.587 6.370 -7.925 -0.392 2.601 H12 74S 48 74S H13 H13 H 0 1 N N N 63.226 99.318 5.858 -6.008 0.274 3.991 H13 74S 49 74S H14 H14 H 0 1 N N N 62.689 98.841 3.488 -3.868 0.874 2.953 H14 74S 50 74S H15 H15 H 0 1 N N N 62.720 98.174 1.486 -2.272 1.825 1.493 H15 74S 51 74S H16 H16 H 0 1 N N N 63.458 98.394 -0.137 -1.725 1.905 -0.199 H16 74S 52 74S H17 H17 H 0 1 N N N 59.398 101.015 -2.295 1.470 -3.116 0.544 H17 74S 53 74S H18 H18 H 0 1 N N N 59.361 103.522 -0.511 2.732 -0.426 1.244 H18 74S 54 74S H19 H19 H 0 1 N N N 60.333 103.325 -2.008 2.480 -1.806 2.342 H19 74S 55 74S H20 H20 H 0 1 N N N 58.342 100.011 -0.390 1.215 -2.238 -1.720 H20 74S 56 74S H21 H21 H 0 1 N N N 58.323 101.605 0.436 1.958 -0.690 -1.242 H21 74S 57 74S H22 H22 H 0 1 N N N 56.226 101.352 -0.270 3.594 -2.311 -2.408 H22 74S 58 74S H23 H23 H 0 1 N N N 55.569 101.354 -2.426 2.381 -4.235 -0.832 H23 74S 59 74S H24 H24 H 0 1 N N N 57.523 101.926 -3.627 3.062 -4.003 1.354 H24 74S 60 74S H25 H25 H 0 1 N N N 56.369 103.302 -3.601 4.769 -4.163 0.840 H25 74S 61 74S H26 H26 H 0 1 N N N 58.104 104.691 -2.557 4.834 -1.888 1.573 H26 74S 62 74S H27 H27 H 0 1 N N N 55.430 103.914 -2.003 6.384 -1.386 -0.243 H27 74S 63 74S H28 H28 H 0 1 N N N 55.425 103.777 -0.212 5.859 -2.985 -0.823 H28 74S 64 74S H29 H29 H 0 1 N N N 56.421 105.039 -1.013 5.851 -1.590 -1.929 H29 74S 65 74S H30 H30 H 0 1 N N N 58.018 105.668 -0.458 4.863 0.232 1.384 H30 74S 66 74S H31 H31 H 0 1 N N N 56.425 105.473 0.350 6.049 0.368 0.064 H31 74S 67 74S H32 H32 H 0 1 N N N 60.646 104.709 3.686 2.900 4.468 1.732 H32 74S 68 74S H33 H33 H 0 1 N N N 57.761 107.832 4.059 5.741 4.793 -1.432 H33 74S 69 74S H34 H34 H 0 1 N N N 55.743 102.810 -1.389 4.089 -4.395 -1.347 H34 74S 70 # 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 74S C10 N05 SING N N 1 74S C10 C11 SING N N 2 74S C13 C12 DOUB Y N 3 74S C13 C14 SING Y N 4 74S C15 C14 DOUB Y N 5 74S C15 C16 SING Y N 6 74S C17 C12 SING Y N 7 74S C17 C16 DOUB Y N 8 74S C21 C22 DOUB Y N 9 74S C21 C23 SING N N 10 74S C21 N20 SING Y N 11 74S C22 N18 SING Y N 12 74S C26 C32 DOUB Y N 13 74S C26 C25 SING Y N 14 74S C26 C27 SING Y N 15 74S C28 C27 DOUB Y N 16 74S C28 C36 SING Y N 17 74S C28 N24 SING Y N 18 74S C32 C31 SING Y N 19 74S C31 C30 DOUB Y N 20 74S C30 C29 SING Y N 21 74S C29 C25 DOUB Y N 22 74S C25 N24 SING Y N 23 74S C27 C33 SING Y N 24 74S C33 C34 DOUB Y N 25 74S C34 C35 SING Y N 26 74S C35 C36 DOUB Y N 27 74S N24 C23 SING N N 28 74S N20 N19 DOUB Y N 29 74S N19 N18 SING Y N 30 74S N18 C07 SING N N 31 74S C07 C08 SING N N 32 74S C07 C06 SING N N 33 74S C08 C01 SING N N 34 74S C06 C04 SING N N 35 74S C04 C03 SING N N 36 74S C04 N05 SING N N 37 74S C03 C02 SING N N 38 74S C02 C01 SING N N 39 74S C01 N05 SING N N 40 74S N05 C72 SING N N 41 74S C11 C12 SING N N 42 74S C10 H1 SING N N 43 74S C10 H2 SING N N 44 74S C13 H3 SING N N 45 74S C15 H4 SING N N 46 74S C17 H5 SING N N 47 74S C22 H6 SING N N 48 74S C32 H7 SING N N 49 74S C31 H8 SING N N 50 74S C30 H9 SING N N 51 74S C29 H10 SING N N 52 74S C33 H11 SING N N 53 74S C34 H12 SING N N 54 74S C35 H13 SING N N 55 74S C36 H14 SING N N 56 74S C23 H15 SING N N 57 74S C23 H16 SING N N 58 74S C07 H17 SING N N 59 74S C08 H18 SING N N 60 74S C08 H19 SING N N 61 74S C06 H20 SING N N 62 74S C06 H21 SING N N 63 74S C04 H22 SING N N 64 74S C03 H23 SING N N 65 74S C02 H24 SING N N 66 74S C02 H25 SING N N 67 74S C01 H26 SING N N 68 74S C72 H27 SING N N 69 74S C72 H28 SING N N 70 74S C72 H29 SING N N 71 74S C11 H30 SING N N 72 74S C11 H31 SING N N 73 74S C14 H32 SING N N 74 74S C16 H33 SING N N 75 74S C03 H34 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 74S InChI InChI 1.03 "InChI=1S/C31H34N5/c1-36(18-17-23-9-3-2-4-10-23)26-15-16-27(36)20-25(19-26)35-22-24(32-33-35)21-34-30-13-7-5-11-28(30)29-12-6-8-14-31(29)34/h2-14,22,25-27H,15-21H2,1H3/q+1/t25-,26-,27+,36+" 74S InChIKey InChI 1.03 DLTSAPZJTNDMKP-OYZUSPJKSA-N 74S SMILES_CANONICAL CACTVS 3.385 "C[N@@+]1(CCc2ccccc2)[C@H]3CC[C@@H]1C[C@H](C3)n4cc(Cn5c6ccccc6c7ccccc57)nn4" 74S SMILES CACTVS 3.385 "C[N+]1(CCc2ccccc2)[CH]3CC[CH]1C[CH](C3)n4cc(Cn5c6ccccc6c7ccccc57)nn4" 74S SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[N+]1([C@@H]2CC[C@H]1CC(C2)n3cc(nn3)Cn4c5ccccc5c6c4cccc6)CCc7ccccc7" 74S SMILES "OpenEye OEToolkits" 2.0.6 "C[N+]1(C2CCC1CC(C2)n3cc(nn3)Cn4c5ccccc5c6c4cccc6)CCc7ccccc7" # 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 74S "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "9-[[1-[(1~{S},5~{R})-8-methyl-8-(2-phenylethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]-1,2,3-triazol-4-yl]methyl]carbazole" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 74S "Create component" 2016-10-20 RCSB 74S "Initial release" 2016-11-02 RCSB #