data_GZD # _chem_comp.id GZD _chem_comp.name "N,N,N-trimethyl-5-({[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]decan-1-yl]methyl}amino)pentan-1-aminium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H37 N2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2018-06-06 _chem_comp.pdbx_modified_date 2018-08-17 _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 293.510 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GZD _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 6DM0 _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 GZD C4 C1 C 0 1 N N N 162.135 163.252 98.359 -6.636 1.146 -1.194 C4 GZD 1 GZD C5 C2 C 0 1 N N N 162.425 162.776 100.733 -5.607 -0.662 0.000 C5 GZD 2 GZD C6 C3 C 0 1 N N N 162.403 161.639 101.796 -4.278 0.095 0.003 C6 GZD 3 GZD C7 C4 C 0 1 N N N 161.427 161.897 102.951 -3.121 -0.905 -0.000 C7 GZD 4 GZD C8 C5 C 0 1 N N N 162.196 162.484 104.152 -1.791 -0.147 0.002 C8 GZD 5 GZD C13 C6 C 0 1 N N N 159.927 163.237 109.610 3.150 0.327 -1.245 C13 GZD 6 GZD C15 C7 C 0 1 N N N 161.050 165.241 110.673 5.642 0.150 -1.246 C15 GZD 7 GZD C17 C8 C 0 1 N N N 161.914 164.309 108.519 4.271 -1.527 -0.001 C17 GZD 8 GZD C20 C9 C 0 1 N N N 161.200 162.981 111.767 4.521 1.997 0.009 C20 GZD 9 GZD C21 C10 C 0 1 N N N 162.124 162.001 109.640 3.150 0.320 1.253 C21 GZD 10 GZD C1 C11 C 0 1 N N N 162.048 161.028 99.063 -6.636 1.139 1.205 C1 GZD 11 GZD C11 C12 C 0 1 N N N 160.913 162.278 107.492 1.779 -1.351 -0.001 C11 GZD 12 GZD C12 C13 C 0 1 N N N 161.224 162.965 108.839 3.087 -0.558 0.001 C12 GZD 13 GZD C14 C14 C 0 1 N N N 160.306 163.920 110.943 4.458 1.120 -1.243 C14 GZD 14 GZD C16 C15 C 0 1 N N N 162.318 164.936 109.872 5.580 -0.734 0.001 C16 GZD 15 GZD C18 C16 C 0 1 N N N 163.235 163.993 110.678 5.642 0.143 1.253 C18 GZD 16 GZD C19 C17 C 0 1 N N N 162.478 162.687 110.976 4.458 1.113 1.255 C19 GZD 17 GZD C3 C18 C 0 1 N N N 160.355 162.671 99.599 -7.995 -0.429 0.001 C3 GZD 18 GZD C9 C19 C 0 1 N N N 161.951 161.574 105.407 -0.634 -1.148 -0.001 C9 GZD 19 GZD N10 N1 N 0 1 N N N 162.134 162.355 106.654 0.642 -0.420 0.002 N10 GZD 20 GZD N2 N2 N 1 1 N N N 161.760 162.399 99.464 -6.719 0.298 0.003 N2 GZD 21 GZD H1 H1 H 0 1 N N N 161.933 164.301 98.620 -5.689 1.686 -1.192 H1 GZD 22 GZD H2 H2 H 0 1 N N N 163.207 163.127 98.147 -6.697 0.522 -2.086 H2 GZD 23 GZD H3 H3 H 0 1 N N N 161.550 162.977 97.469 -7.461 1.859 -1.192 H3 GZD 24 GZD H4 H4 H 0 1 N N N 163.473 163.032 100.516 -5.668 -1.286 -0.891 H4 GZD 25 GZD H5 H5 H 0 1 N N N 161.911 163.655 101.150 -5.668 -1.291 0.888 H5 GZD 26 GZD H6 H6 H 0 1 N N N 162.112 160.703 101.298 -4.217 0.724 -0.886 H6 GZD 27 GZD H7 H7 H 0 1 N N N 163.415 161.533 102.213 -4.217 0.719 0.894 H7 GZD 28 GZD H8 H8 H 0 1 N N N 160.655 162.610 102.626 -3.182 -1.534 0.888 H8 GZD 29 GZD H9 H9 H 0 1 N N N 160.951 160.951 103.247 -3.181 -1.529 -0.892 H9 GZD 30 GZD H10 H10 H 0 1 N N N 163.271 162.515 103.923 -1.730 0.482 -0.886 H10 GZD 31 GZD H11 H11 H 0 1 N N N 161.836 163.503 104.359 -1.730 0.477 0.894 H11 GZD 32 GZD H12 H12 H 0 1 N N N 159.274 163.899 109.022 3.105 -0.298 -2.137 H12 GZD 33 GZD H13 H13 H 0 1 N N N 159.405 162.290 109.810 2.306 1.017 -1.243 H13 GZD 34 GZD H14 H14 H 0 1 N N N 161.321 165.715 111.628 5.598 -0.475 -2.137 H14 GZD 35 GZD H15 H15 H 0 1 N N N 160.403 165.919 110.097 6.574 0.715 -1.244 H15 GZD 36 GZD H16 H16 H 0 1 N N N 162.807 164.138 107.899 4.227 -2.158 0.887 H16 GZD 37 GZD H17 H17 H 0 1 N N N 161.219 164.974 107.986 4.227 -2.152 -0.893 H17 GZD 38 GZD H18 H18 H 0 1 N N N 161.460 163.462 112.721 5.453 2.562 0.010 H18 GZD 39 GZD H19 H19 H 0 1 N N N 160.664 162.041 111.964 3.677 2.688 0.011 H19 GZD 40 GZD H20 H20 H 0 1 N N N 161.587 161.061 109.833 2.306 1.010 1.255 H20 GZD 41 GZD H21 H21 H 0 1 N N N 163.043 161.789 109.073 3.105 -0.311 2.141 H21 GZD 42 GZD H22 H22 H 0 1 N N N 161.776 160.342 99.879 -7.461 1.852 1.207 H22 GZD 43 GZD H23 H23 H 0 1 N N N 161.464 160.779 98.165 -6.697 0.510 2.093 H23 GZD 44 GZD H24 H24 H 0 1 N N N 163.121 160.928 98.842 -5.689 1.679 1.207 H24 GZD 45 GZD H25 H25 H 0 1 N N N 160.081 162.795 106.991 1.735 -1.976 -0.893 H25 GZD 46 GZD H26 H26 H 0 1 N N N 160.641 161.226 107.662 1.735 -1.981 0.887 H26 GZD 47 GZD H27 H27 H 0 1 N N N 159.388 164.134 111.510 4.503 1.750 -2.131 H27 GZD 48 GZD H28 H28 H 0 1 N N N 162.856 165.876 109.681 6.423 -1.425 -0.001 H28 GZD 49 GZD H29 H29 H 0 1 N N N 164.139 163.769 110.093 5.597 -0.487 2.141 H29 GZD 50 GZD H30 H30 H 0 1 N N N 163.521 164.477 111.624 6.574 0.708 1.255 H30 GZD 51 GZD H31 H31 H 0 1 N N N 163.125 162.020 111.564 4.503 1.738 2.147 H31 GZD 52 GZD H32 H32 H 0 1 N N N 159.942 162.071 100.424 -8.056 -1.053 -0.891 H32 GZD 53 GZD H33 H33 H 0 1 N N N 160.208 163.740 99.814 -8.056 -1.058 0.889 H33 GZD 54 GZD H34 H34 H 0 1 N N N 159.840 162.411 98.663 -8.819 0.284 0.003 H34 GZD 55 GZD H35 H35 H 0 1 N N N 160.925 161.179 105.374 -0.695 -1.777 0.887 H35 GZD 56 GZD H36 H36 H 0 1 N N N 162.666 160.738 105.394 -0.695 -1.772 -0.892 H36 GZD 57 GZD H37 H37 H 0 1 N N N 162.909 161.984 107.165 0.696 0.218 -0.778 H37 GZD 58 # 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 GZD C4 N2 SING N N 1 GZD C1 N2 SING N N 2 GZD N2 C3 SING N N 3 GZD N2 C5 SING N N 4 GZD C5 C6 SING N N 5 GZD C6 C7 SING N N 6 GZD C7 C8 SING N N 7 GZD C8 C9 SING N N 8 GZD C9 N10 SING N N 9 GZD N10 C11 SING N N 10 GZD C11 C12 SING N N 11 GZD C17 C12 SING N N 12 GZD C17 C16 SING N N 13 GZD C12 C13 SING N N 14 GZD C12 C21 SING N N 15 GZD C13 C14 SING N N 16 GZD C21 C19 SING N N 17 GZD C16 C15 SING N N 18 GZD C16 C18 SING N N 19 GZD C15 C14 SING N N 20 GZD C18 C19 SING N N 21 GZD C14 C20 SING N N 22 GZD C19 C20 SING N N 23 GZD C4 H1 SING N N 24 GZD C4 H2 SING N N 25 GZD C4 H3 SING N N 26 GZD C5 H4 SING N N 27 GZD C5 H5 SING N N 28 GZD C6 H6 SING N N 29 GZD C6 H7 SING N N 30 GZD C7 H8 SING N N 31 GZD C7 H9 SING N N 32 GZD C8 H10 SING N N 33 GZD C8 H11 SING N N 34 GZD C13 H12 SING N N 35 GZD C13 H13 SING N N 36 GZD C15 H14 SING N N 37 GZD C15 H15 SING N N 38 GZD C17 H16 SING N N 39 GZD C17 H17 SING N N 40 GZD C20 H18 SING N N 41 GZD C20 H19 SING N N 42 GZD C21 H20 SING N N 43 GZD C21 H21 SING N N 44 GZD C1 H22 SING N N 45 GZD C1 H23 SING N N 46 GZD C1 H24 SING N N 47 GZD C11 H25 SING N N 48 GZD C11 H26 SING N N 49 GZD C14 H27 SING N N 50 GZD C16 H28 SING N N 51 GZD C18 H29 SING N N 52 GZD C18 H30 SING N N 53 GZD C19 H31 SING N N 54 GZD C3 H32 SING N N 55 GZD C3 H33 SING N N 56 GZD C3 H34 SING N N 57 GZD C9 H35 SING N N 58 GZD C9 H36 SING N N 59 GZD N10 H37 SING N N 60 # 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 GZD SMILES ACDLabs 12.01 "C[N+](CCCCCNCC13CC2CC(C1)CC(C2)C3)(C)C" GZD InChI InChI 1.03 "InChI=1S/C19H37N2/c1-21(2,3)8-6-4-5-7-20-15-19-12-16-9-17(13-19)11-18(10-16)14-19/h16-18,20H,4-15H2,1-3H3/q+1/t16-,17+,18-,19-" GZD InChIKey InChI 1.03 IWYZMMIPAJDJBN-WAAHFUDESA-N GZD SMILES_CANONICAL CACTVS 3.385 "C[N+](C)(C)CCCCCNCC12CC3CC(CC(C3)C1)C2" GZD SMILES CACTVS 3.385 "C[N+](C)(C)CCCCCNCC12CC3CC(CC(C3)C1)C2" GZD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[N+](C)(C)CCCCCNCC12CC3CC(C1)CC(C3)C2" GZD SMILES "OpenEye OEToolkits" 2.0.6 "C[N+](C)(C)CCCCCNCC12CC3CC(C1)CC(C3)C2" # 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 GZD "SYSTEMATIC NAME" ACDLabs 12.01 "N,N,N-trimethyl-5-({[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]decan-1-yl]methyl}amino)pentan-1-aminium" GZD "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5-(1-adamantylmethylamino)pentyl-trimethyl-azanium" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site GZD "Create component" 2018-06-06 RCSB GZD "Initial release" 2018-08-22 RCSB #