data_ZT0 # _chem_comp.id ZT0 _chem_comp.name "(4-CARBOXY-1,3-BENZODIOXOL-5-YL)-N-{2-[(4-METHOXYBENZYL)CARBAMOYL]BENZYL}-N-METHYLMETHANAMINIUM" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H27 N2 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2011-07-01 _chem_comp.pdbx_modified_date 2014-04-28 _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 463.502 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ZT0 _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 3ZT0 _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 ZT0 C1 C1 C 0 1 Y N N 36.608 -7.103 18.351 1.388 -4.606 -1.573 C1 ZT0 1 ZT0 C2 C2 C 0 1 Y N N 36.748 -5.901 17.691 0.199 -5.257 -1.295 C2 ZT0 2 ZT0 C3 C3 C 0 1 Y N N 36.746 -8.276 17.650 1.663 -3.387 -0.989 C3 ZT0 3 ZT0 C4 C4 C 0 1 Y N N 37.021 -5.858 16.338 -0.722 -4.690 -0.432 C4 ZT0 4 ZT0 C5 C5 C 0 1 Y N N 34.077 -8.297 11.016 -5.156 -0.202 0.206 C5 ZT0 5 ZT0 C6 C6 C 0 1 Y N N 35.397 -12.111 12.963 3.912 1.707 -0.729 C6 ZT0 6 ZT0 C7 C7 C 0 1 Y N N 33.721 -11.008 14.260 4.954 0.589 1.117 C7 ZT0 7 ZT0 C8 C8 C 0 1 Y N N 33.131 -8.013 10.020 -5.826 0.820 -0.447 C8 ZT0 8 ZT0 C9 C9 C 0 1 Y N N 34.554 -12.113 11.876 5.146 2.161 -1.154 C9 ZT0 9 ZT0 C10 C10 C 0 1 Y N N 32.856 -11.025 13.172 6.190 1.040 0.696 C10 ZT0 10 ZT0 C11 C11 C 0 1 Y N N 37.014 -8.219 16.294 0.738 -2.809 -0.117 C11 ZT0 11 ZT0 C12 C12 C 0 1 Y N N 33.198 -6.580 12.496 -3.198 1.182 0.374 C12 ZT0 12 ZT0 C13 C13 C 0 1 Y N N 34.999 -11.553 14.159 3.816 0.922 0.405 C13 ZT0 13 ZT0 C14 C14 C 0 1 Y N N 37.154 -7.025 15.621 -0.459 -3.471 0.158 C14 ZT0 14 ZT0 C15 C15 C 0 1 Y N N 34.113 -7.606 12.237 -3.853 -0.030 0.616 C15 ZT0 15 ZT0 C16 C16 C 0 1 Y N N 32.251 -7.004 10.301 -5.193 2.026 -0.695 C16 ZT0 16 ZT0 C17 C17 C 0 1 Y N N 32.280 -6.318 11.484 -3.875 2.215 -0.286 C17 ZT0 17 ZT0 C18 C18 C 0 1 Y N N 33.285 -11.587 11.966 6.289 1.828 -0.442 C18 ZT0 18 ZT0 C19 C19 C 0 1 N N N 37.124 -9.521 15.614 1.026 -1.503 0.512 C19 ZT0 19 ZT0 C20 C20 C 0 1 N N N 33.180 -5.803 13.813 -1.804 1.371 0.811 C20 ZT0 20 ZT0 C21 C21 C 0 1 N N N 30.626 -5.581 10.269 -4.699 4.193 -0.909 C21 ZT0 21 ZT0 C22 C22 C 0 1 N N N 36.754 -6.641 11.827 -3.034 -2.465 -0.675 C22 ZT0 22 ZT0 C23 C23 C 0 1 N N N 31.205 -11.170 10.909 8.637 1.891 -0.076 C23 ZT0 23 ZT0 C24 C24 C 0 1 N N N 35.995 -11.600 15.289 2.469 0.428 0.867 C24 ZT0 24 ZT0 C25 C25 C 0 1 N N N 37.434 -6.931 14.149 -1.464 -2.855 1.097 C25 ZT0 25 ZT0 C26 C26 C 0 1 N N N 35.164 -7.958 13.273 -3.132 -1.146 1.327 C26 ZT0 26 ZT0 N27 N27 N 0 1 N N N 36.156 -10.385 16.015 2.184 -0.866 0.244 N27 ZT0 27 ZT0 N28 N28 N 1 1 N N N 36.255 -6.914 13.195 -2.237 -1.830 0.384 N28 ZT0 28 ZT0 O29 O29 O 0 1 N N N 32.050 -5.396 14.216 -1.540 1.753 2.077 O29 ZT0 29 ZT0 O30 O30 O 0 1 N N N 37.985 -9.777 14.787 0.219 -1.003 1.270 O30 ZT0 30 ZT0 O31 O31 O 0 1 N N N 34.248 -5.631 14.465 -0.891 1.183 0.031 O31 ZT0 31 ZT0 O32 O32 O 0 1 N N N 31.269 -6.564 9.468 -5.626 3.166 -1.309 O32 ZT0 32 ZT0 O33 O33 O 0 1 N N N 31.316 -5.339 11.504 -3.482 3.470 -0.642 O33 ZT0 33 ZT0 O34 O34 O 0 1 N N N 32.535 -11.668 10.771 7.504 2.273 -0.858 O34 ZT0 34 ZT0 H1 H1 H 0 1 N N N 36.392 -7.122 19.409 2.105 -5.056 -2.244 H1 ZT0 35 ZT0 H2 H2 H 0 1 N N N 36.642 -4.978 18.241 -0.011 -6.212 -1.754 H2 ZT0 36 ZT0 H3 H3 H 0 1 N N N 36.647 -9.228 18.150 2.592 -2.880 -1.207 H3 ZT0 37 ZT0 H4 H4 H 0 1 N N N 37.130 -4.905 15.841 -1.648 -5.203 -0.220 H4 ZT0 38 ZT0 H5 H5 H 0 1 N N N 34.804 -9.075 10.837 -5.661 -1.137 0.399 H5 ZT0 39 ZT0 H8 H8 H 0 1 N N N 33.099 -8.558 9.088 -6.848 0.675 -0.765 H8 ZT0 40 ZT0 H6 H6 H 0 1 N N N 36.380 -12.551 12.879 3.021 1.969 -1.280 H6 ZT0 41 ZT0 H9 H9 H 0 1 N N N 34.892 -12.533 10.940 5.220 2.774 -2.040 H9 ZT0 42 ZT0 H7 H7 H 0 1 N N N 33.399 -10.568 15.192 4.877 -0.024 2.003 H7 ZT0 43 ZT0 H10 H10 H 0 1 N N N 31.863 -10.609 13.257 7.078 0.780 1.253 H10 ZT0 44 ZT0 H241 H241 H 0 0 N N N 35.654 -12.367 15.999 2.475 0.316 1.951 H241 ZT0 45 ZT0 H242 H242 H 0 0 N N N 36.973 -11.860 14.858 1.701 1.147 0.580 H242 ZT0 46 ZT0 H251 H251 H 0 0 N N N 37.981 -5.990 13.991 -2.138 -3.628 1.466 H251 ZT0 47 ZT0 H252 H252 H 0 0 N N N 38.040 -7.811 13.886 -0.942 -2.397 1.938 H252 ZT0 48 ZT0 H261 H261 H 0 0 N N N 34.717 -7.962 14.278 -2.548 -0.736 2.150 H261 ZT0 49 ZT0 H262 H262 H 0 0 N N N 35.580 -8.955 13.065 -3.860 -1.858 1.717 H262 ZT0 50 ZT0 H27 H27 H 0 1 N N N 35.572 -10.174 16.799 2.828 -1.266 -0.362 H27 ZT0 51 ZT0 H29 H29 H 0 1 N N N 32.150 -4.961 15.055 -0.610 1.864 2.317 H29 ZT0 52 ZT0 H211 H211 H 0 0 N N N 30.588 -4.640 9.701 -4.549 4.909 -1.716 H211 ZT0 53 ZT0 H212 H212 H 0 0 N N N 29.610 -5.932 10.501 -5.050 4.696 -0.008 H212 ZT0 54 ZT0 H221 H221 H 0 0 N N N 35.908 -6.626 11.124 -3.609 -1.705 -1.203 H221 ZT0 55 ZT0 H222 H222 H 0 0 N N N 37.262 -5.666 11.810 -2.369 -2.970 -1.376 H222 ZT0 56 ZT0 H223 H223 H 0 0 N N N 37.462 -7.429 11.531 -3.713 -3.192 -0.230 H223 ZT0 57 ZT0 H231 H231 H 0 0 N N N 30.677 -11.261 9.948 9.541 2.311 -0.517 H231 ZT0 58 ZT0 H232 H232 H 0 0 N N N 30.673 -11.752 11.676 8.521 2.267 0.940 H232 ZT0 59 ZT0 H233 H233 H 0 0 N N N 31.239 -10.112 11.210 8.715 0.804 -0.055 H233 ZT0 60 ZT0 H28 H28 H 0 1 N N N 35.689 -6.168 13.545 -1.606 -1.158 -0.028 H28 ZT0 61 # 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 ZT0 C1 C2 SING Y N 1 ZT0 C1 C3 DOUB Y N 2 ZT0 C2 C4 DOUB Y N 3 ZT0 C3 C11 SING Y N 4 ZT0 C4 C14 SING Y N 5 ZT0 C5 C8 SING Y N 6 ZT0 C5 C15 DOUB Y N 7 ZT0 C6 C9 SING Y N 8 ZT0 C6 C13 DOUB Y N 9 ZT0 C7 C10 DOUB Y N 10 ZT0 C7 C13 SING Y N 11 ZT0 C8 C16 DOUB Y N 12 ZT0 C9 C18 DOUB Y N 13 ZT0 C10 C18 SING Y N 14 ZT0 C11 C14 DOUB Y N 15 ZT0 C11 C19 SING N N 16 ZT0 C12 C15 SING Y N 17 ZT0 C12 C17 DOUB Y N 18 ZT0 C12 C20 SING N N 19 ZT0 C13 C24 SING N N 20 ZT0 C14 C25 SING N N 21 ZT0 C15 C26 SING N N 22 ZT0 C16 C17 SING Y N 23 ZT0 C16 O32 SING N N 24 ZT0 C17 O33 SING N N 25 ZT0 C18 O34 SING N N 26 ZT0 C19 N27 SING N N 27 ZT0 C19 O30 DOUB N N 28 ZT0 C20 O29 SING N N 29 ZT0 C20 O31 DOUB N N 30 ZT0 C21 O32 SING N N 31 ZT0 C21 O33 SING N N 32 ZT0 C22 N28 SING N N 33 ZT0 C23 O34 SING N N 34 ZT0 C24 N27 SING N N 35 ZT0 C25 N28 SING N N 36 ZT0 C26 N28 SING N N 37 ZT0 C1 H1 SING N N 38 ZT0 C2 H2 SING N N 39 ZT0 C3 H3 SING N N 40 ZT0 C4 H4 SING N N 41 ZT0 C5 H5 SING N N 42 ZT0 C8 H8 SING N N 43 ZT0 C6 H6 SING N N 44 ZT0 C9 H9 SING N N 45 ZT0 C7 H7 SING N N 46 ZT0 C10 H10 SING N N 47 ZT0 C24 H241 SING N N 48 ZT0 C24 H242 SING N N 49 ZT0 C25 H251 SING N N 50 ZT0 C25 H252 SING N N 51 ZT0 C26 H261 SING N N 52 ZT0 C26 H262 SING N N 53 ZT0 N27 H27 SING N N 54 ZT0 O29 H29 SING N N 55 ZT0 C21 H211 SING N N 56 ZT0 C21 H212 SING N N 57 ZT0 C22 H221 SING N N 58 ZT0 C22 H222 SING N N 59 ZT0 C22 H223 SING N N 60 ZT0 C23 H231 SING N N 61 ZT0 C23 H232 SING N N 62 ZT0 C23 H233 SING N N 63 ZT0 N28 H28 SING N N 64 # 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 ZT0 SMILES ACDLabs 12.01 "O=C(NCc1ccc(OC)cc1)c2ccccc2C[NH+](C)Cc3ccc4OCOc4c3C(=O)O" ZT0 InChI InChI 1.03 "InChI=1S/C26H26N2O6/c1-28(15-19-9-12-22-24(34-16-33-22)23(19)26(30)31)14-18-5-3-4-6-21(18)25(29)27-13-17-7-10-20(32-2)11-8-17/h3-12H,13-16H2,1-2H3,(H,27,29)(H,30,31)/p+1" ZT0 InChIKey InChI 1.03 YWMUPSLVZDTDIZ-UHFFFAOYSA-O ZT0 SMILES_CANONICAL CACTVS 3.370 "COc1ccc(CNC(=O)c2ccccc2C[NH+](C)Cc3ccc4OCOc4c3C(O)=O)cc1" ZT0 SMILES CACTVS 3.370 "COc1ccc(CNC(=O)c2ccccc2C[NH+](C)Cc3ccc4OCOc4c3C(O)=O)cc1" ZT0 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "C[NH+](Cc1ccccc1C(=O)NCc2ccc(cc2)OC)Cc3ccc4c(c3C(=O)O)OCO4" ZT0 SMILES "OpenEye OEToolkits" 1.7.2 "C[NH+](Cc1ccccc1C(=O)NCc2ccc(cc2)OC)Cc3ccc4c(c3C(=O)O)OCO4" # 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 ZT0 "SYSTEMATIC NAME" ACDLabs 12.01 "(4-carboxy-1,3-benzodioxol-5-yl)-N-{2-[(4-methoxybenzyl)carbamoyl]benzyl}-N-methylmethanaminium" ZT0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "(4-carboxy-1,3-benzodioxol-5-yl)methyl-[[2-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl]-methyl-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 ZT0 "Create component" 2011-07-01 EBI ZT0 "Other modification" 2014-04-28 EBI #