data_MD4 # _chem_comp.id MD4 _chem_comp.name "(3-exo)-8,8-dimethyl-3-[4-(pyridin-4-yl)-1H-1,2,3-triazol-1-yl]-8-azoniabicyclo[3.2.1]octane" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H22 N5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2014-11-05 _chem_comp.pdbx_modified_date 2015-04-17 _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 284.379 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MD4 _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 4WV9 _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 MD4 C21 C1 C 0 1 N N N 55.883 -18.879 1.378 4.967 -1.633 0.240 C21 MD4 1 MD4 N16 N1 N 1 1 N N N 55.546 -19.854 0.330 3.611 -1.070 0.220 N16 MD4 2 MD4 C20 C2 C 0 1 N N N 54.405 -20.639 0.887 2.629 -2.071 0.658 C20 MD4 3 MD4 C15 C3 C 0 1 N N R 56.724 -20.657 -0.048 3.273 -0.564 -1.137 C15 MD4 4 MD4 C14 C4 C 0 1 N N N 57.619 -19.675 -0.780 4.029 0.781 -1.240 C14 MD4 5 MD4 C13 C5 C 0 1 N N N 56.639 -18.682 -1.413 4.200 1.251 0.220 C13 MD4 6 MD4 C17 C6 C 0 1 N N N 56.339 -21.784 -1.007 1.764 -0.274 -1.153 C17 MD4 7 MD4 C19 C7 C 0 1 N N N 55.695 -21.237 -2.292 1.465 0.851 -0.157 C19 MD4 8 MD4 C18 C8 C 0 1 N N N 54.700 -20.122 -1.998 2.026 0.485 1.220 C18 MD4 9 MD4 C12 C9 C 0 1 N N S 55.268 -19.168 -0.947 3.535 0.145 1.075 C12 MD4 10 MD4 N10 N2 N 0 1 Y N N 55.005 -22.334 -3.003 0.015 1.036 -0.059 N10 MD4 11 MD4 N9 N3 N 0 1 Y N N 53.910 -22.899 -2.356 -0.589 2.159 0.111 N9 MD4 12 MD4 N8 N4 N 0 1 Y N N 53.471 -23.902 -3.230 -1.863 1.984 0.155 N8 MD4 13 MD4 C11 C10 C 0 1 Y N N 55.240 -22.931 -4.164 -0.913 0.058 -0.139 C11 MD4 14 MD4 C7 C11 C 0 1 Y N N 54.276 -23.907 -4.310 -2.124 0.673 0.005 C7 MD4 15 MD4 C5 C12 C 0 1 Y N N 54.184 -24.850 -5.453 -3.459 0.026 -0.008 C5 MD4 16 MD4 C6 C13 C 0 1 Y N N 54.770 -24.519 -6.656 -3.586 -1.356 -0.176 C6 MD4 17 MD4 C1 C14 C 0 1 Y N N 54.695 -25.416 -7.710 -4.846 -1.917 -0.176 C1 MD4 18 MD4 C4 C15 C 0 1 Y N N 53.556 -26.083 -5.294 -4.624 0.781 0.152 C4 MD4 19 MD4 C3 C16 C 0 1 Y N N 53.508 -26.955 -6.378 -5.845 0.140 0.133 C3 MD4 20 MD4 N2 N5 N 0 1 Y N N 54.074 -26.600 -7.534 -5.921 -1.168 -0.023 N2 MD4 21 MD4 H212 H1 H 0 0 N N N 56.087 -19.409 2.320 5.019 -2.481 -0.442 H212 MD4 22 MD4 H213 H2 H 0 0 N N N 56.775 -18.311 1.077 5.681 -0.871 -0.073 H213 MD4 23 MD4 H211 H3 H 0 0 N N N 55.039 -18.188 1.521 5.209 -1.963 1.250 H211 MD4 24 MD4 H201 H4 H 0 0 N N N 54.710 -21.109 1.833 2.853 -2.378 1.679 H201 MD4 25 MD4 H202 H5 H 0 0 N N N 53.553 -19.968 1.069 1.628 -1.641 0.619 H202 MD4 26 MD4 H203 H6 H 0 0 N N N 54.111 -21.418 0.169 2.677 -2.939 -0.001 H203 MD4 27 MD4 H15 H7 H 0 1 N N N 57.234 -21.062 0.839 3.565 -1.262 -1.921 H15 MD4 28 MD4 H141 H8 H 0 0 N N N 58.211 -20.187 -1.553 5.002 0.635 -1.707 H141 MD4 29 MD4 H142 H9 H 0 0 N N N 58.295 -19.164 -0.079 3.441 1.504 -1.806 H142 MD4 30 MD4 H132 H10 H 0 0 N N N 56.711 -18.708 -2.510 5.258 1.335 0.466 H132 MD4 31 MD4 H131 H11 H 0 0 N N N 56.833 -17.660 -1.057 3.696 2.205 0.376 H131 MD4 32 MD4 H172 H12 H 0 0 N N N 55.623 -22.451 -0.505 1.462 0.035 -2.154 H172 MD4 33 MD4 H171 H13 H 0 0 N N N 57.243 -22.350 -1.274 1.216 -1.172 -0.867 H171 MD4 34 MD4 H19 H14 H 0 1 N N N 56.492 -20.835 -2.935 1.925 1.777 -0.502 H19 MD4 35 MD4 H182 H15 H 0 0 N N N 54.497 -19.563 -2.924 1.909 1.331 1.898 H182 MD4 36 MD4 H181 H16 H 0 0 N N N 53.764 -20.561 -1.622 1.490 -0.378 1.615 H181 MD4 37 MD4 H12 H17 H 0 1 N N N 54.590 -18.315 -0.799 4.027 0.018 2.039 H12 MD4 38 MD4 H11 H18 H 0 1 N N N 56.032 -22.698 -4.860 -0.734 -0.998 -0.280 H11 MD4 39 MD4 H6 H19 H 0 1 N N N 55.280 -23.575 -6.776 -2.710 -1.975 -0.302 H6 MD4 40 MD4 H1 H20 H 0 1 N N N 55.131 -25.168 -8.666 -4.954 -2.984 -0.305 H1 MD4 41 MD4 H4 H21 H 0 1 N N N 53.115 -26.357 -4.347 -4.569 1.851 0.288 H4 MD4 42 MD4 H3 H22 H 0 1 N N N 53.016 -27.912 -6.285 -6.751 0.715 0.256 H3 MD4 43 # 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 MD4 C1 N2 DOUB Y N 1 MD4 C1 C6 SING Y N 2 MD4 N2 C3 SING Y N 3 MD4 C6 C5 DOUB Y N 4 MD4 C3 C4 DOUB Y N 5 MD4 C5 C4 SING Y N 6 MD4 C5 C7 SING N N 7 MD4 C7 C11 DOUB Y N 8 MD4 C7 N8 SING Y N 9 MD4 C11 N10 SING Y N 10 MD4 N8 N9 DOUB Y N 11 MD4 N10 N9 SING Y N 12 MD4 N10 C19 SING N N 13 MD4 C19 C18 SING N N 14 MD4 C19 C17 SING N N 15 MD4 C18 C12 SING N N 16 MD4 C13 C12 SING N N 17 MD4 C13 C14 SING N N 18 MD4 C17 C15 SING N N 19 MD4 C12 N16 SING N N 20 MD4 C14 C15 SING N N 21 MD4 C15 N16 SING N N 22 MD4 N16 C20 SING N N 23 MD4 N16 C21 SING N N 24 MD4 C21 H212 SING N N 25 MD4 C21 H213 SING N N 26 MD4 C21 H211 SING N N 27 MD4 C20 H201 SING N N 28 MD4 C20 H202 SING N N 29 MD4 C20 H203 SING N N 30 MD4 C15 H15 SING N N 31 MD4 C14 H141 SING N N 32 MD4 C14 H142 SING N N 33 MD4 C13 H132 SING N N 34 MD4 C13 H131 SING N N 35 MD4 C17 H172 SING N N 36 MD4 C17 H171 SING N N 37 MD4 C19 H19 SING N N 38 MD4 C18 H182 SING N N 39 MD4 C18 H181 SING N N 40 MD4 C12 H12 SING N N 41 MD4 C11 H11 SING N N 42 MD4 C6 H6 SING N N 43 MD4 C1 H1 SING N N 44 MD4 C4 H4 SING N N 45 MD4 C3 H3 SING N N 46 # 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 MD4 SMILES ACDLabs 12.01 "n1nn(cc1c2ccncc2)C4CC3CCC([N+]3(C)C)C4" MD4 InChI InChI 1.03 "InChI=1S/C16H22N5/c1-21(2)14-3-4-15(21)10-13(9-14)20-11-16(18-19-20)12-5-7-17-8-6-12/h5-8,11,13-15H,3-4,9-10H2,1-2H3/q+1/t13-,14-,15+" MD4 InChIKey InChI 1.03 IRDLJZVYUZKXLE-QKDCVEJESA-N MD4 SMILES_CANONICAL CACTVS 3.385 "C[N+]1(C)[C@@H]2CC[C@H]1CC(C2)n3cc(nn3)c4ccncc4" MD4 SMILES CACTVS 3.385 "C[N+]1(C)[CH]2CC[CH]1CC(C2)n3cc(nn3)c4ccncc4" MD4 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C[N+]1([C@@H]2CC[C@H]1CC(C2)n3cc(nn3)c4ccncc4)C" MD4 SMILES "OpenEye OEToolkits" 1.9.2 "C[N+]1(C2CCC1CC(C2)n3cc(nn3)c4ccncc4)C" # 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 MD4 "SYSTEMATIC NAME" ACDLabs 12.01 "(3-exo)-8,8-dimethyl-3-[4-(pyridin-4-yl)-1H-1,2,3-triazol-1-yl]-8-azoniabicyclo[3.2.1]octane" MD4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(1R,5S)-8,8-dimethyl-3-(4-pyridin-4-yl-1,2,3-triazol-1-yl)-8-azoniabicyclo[3.2.1]octane" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MD4 "Create component" 2014-11-05 RCSB MD4 "Initial release" 2015-04-22 RCSB #