data_M6O # _chem_comp.id M6O _chem_comp.name "lauric acid functionalized hexamolybdoaluminate" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H30 Al Mo6 N O25" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-01-23 _chem_comp.pdbx_modified_date 2020-03-13 _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 1239.023 _chem_comp.one_letter_code ? _chem_comp.three_letter_code M6O _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 6XV0 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 M6O C02 C1 C 0 1 N N N 25.571 -5.490 27.679 25.571 -5.490 27.679 C02 M6O 1 M6O C03 C2 C 0 1 N N N 23.507 -6.467 28.791 23.507 -6.467 28.791 C03 M6O 2 M6O C04 C3 C 0 1 N N N 24.085 -7.084 26.398 24.085 -7.084 26.398 C04 M6O 3 M6O C05 C4 C 0 1 N N R 24.122 -5.996 27.470 24.122 -5.996 27.470 C05 M6O 4 M6O C06 C5 C 0 1 N N N 23.346 -4.194 25.929 23.346 -4.194 25.929 C06 M6O 5 M6O C07 C6 C 0 1 N N N 22.211 -3.153 25.775 22.211 -3.153 25.775 C07 M6O 6 M6O C08 C7 C 0 1 N N N 19.758 0.726 26.012 19.758 0.726 26.012 C08 M6O 7 M6O C09 C8 C 0 1 N N N 19.484 2.042 25.289 19.484 2.042 25.289 C09 M6O 8 M6O C10 C9 C 0 1 N N N 20.809 2.570 24.622 20.809 2.570 24.622 C10 M6O 9 M6O C11 C10 C 0 1 N N N 20.873 3.991 24.312 20.873 3.991 24.312 C11 M6O 10 M6O C12 C11 C 0 1 N N N 22.208 4.648 24.041 22.208 4.648 24.041 C12 M6O 11 M6O C13 C12 C 0 1 N N N 22.256 6.040 23.828 22.256 6.040 23.828 C13 M6O 12 M6O C14 C13 C 0 1 N N N 21.833 6.924 24.980 21.833 6.924 24.980 C14 M6O 13 M6O C15 C14 C 0 1 N N N 22.697 -1.797 25.320 22.697 -1.797 25.320 C15 M6O 14 M6O C16 C15 C 0 1 N N N 21.211 0.262 26.119 21.211 0.262 26.119 C16 M6O 15 M6O C17 C16 C 0 1 N N N 21.719 -0.660 25.062 21.719 -0.660 25.062 C17 M6O 16 M6O N01 N1 N 0 1 N N N 23.292 -4.852 27.065 23.292 -4.852 27.065 N01 M6O 17 M6O O18 O1 O 0 1 N N N 27.205 -8.929 27.547 27.205 -8.929 27.547 O18 M6O 18 M6O O19 O2 O 0 1 N N N 26.442 -6.548 28.190 26.442 -6.548 28.190 O19 M6O 19 M6O O20 O3 O 0 1 N N N 26.553 -8.202 30.168 26.553 -8.202 30.168 O20 M6O 20 M6O O21 O4 O 0 1 N N N 24.191 -7.583 29.356 24.191 -7.583 29.356 O21 M6O 21 M6O O22 O5 O 0 1 N N N 24.893 -9.984 28.735 24.893 -9.984 28.735 O22 M6O 22 M6O O23 O6 O 0 1 N N N 24.819 -8.264 26.801 24.819 -8.264 26.801 O23 M6O 23 M6O O24 O7 O 0 1 N N N 27.187 -7.322 25.622 27.187 -7.322 25.622 O24 M6O 24 M6O O25 O8 O 0 1 N N N 28.780 -7.078 28.970 28.780 -7.078 28.970 O25 M6O 25 M6O O26 O9 O 0 1 N N N 25.830 -5.906 30.880 25.830 -5.906 30.880 O26 M6O 26 M6O O27 O10 O 0 1 N N N 24.201 -9.222 31.304 24.201 -9.222 31.304 O27 M6O 27 M6O O28 O11 O 0 1 N N N 22.560 -9.395 27.979 22.560 -9.395 27.979 O28 M6O 28 M6O O29 O12 O 0 1 N N N 25.498 -10.600 26.058 25.498 -10.600 26.058 O29 M6O 29 M6O O30 O13 O 0 1 N N N 25.592 -8.743 23.938 25.592 -8.743 23.938 O30 M6O 30 M6O O31 O14 O 0 1 N N N 27.875 -9.961 24.841 27.875 -9.961 24.841 O31 M6O 31 M6O O32 O15 O 0 1 N N N 29.775 -7.975 26.584 29.775 -7.975 26.584 O32 M6O 32 M6O O33 O16 O 0 1 N N N 28.814 -5.410 26.727 28.814 -5.410 26.727 O33 M6O 33 M6O O34 O17 O 0 1 N N N 27.910 -4.538 29.755 27.910 -4.538 29.755 O34 M6O 34 M6O O35 O18 O 0 1 N N N 25.744 -7.689 33.044 25.744 -7.689 33.044 O35 M6O 35 M6O O36 O19 O 0 1 N N N 23.453 -6.643 32.005 23.453 -6.643 32.005 O36 M6O 36 M6O O37 O20 O 0 1 N N N 21.651 -8.579 30.423 21.651 -8.579 30.423 O37 M6O 37 M6O O38 O21 O 0 1 N N N 22.566 -11.114 30.197 22.566 -11.114 30.197 O38 M6O 38 M6O O39 O22 O 0 1 N N N 23.315 -11.915 27.078 23.315 -11.915 27.078 O39 M6O 39 M6O O40 O23 O 0 1 N N N 22.891 -9.906 25.307 22.891 -9.906 25.307 O40 M6O 40 M6O O41 O24 O 0 1 N N N 24.256 -4.278 25.108 24.256 -4.278 25.108 O41 M6O 41 M6O O42 O25 O 0 1 N N N 28.495 -6.419 31.611 28.495 -6.419 31.611 O42 M6O 42 M6O AL43 AL1 AL 0 0 N N N 25.721 -8.308 28.489 25.721 -8.308 28.489 AL43 M6O 43 M6O MO44 MO1 MO 0 0 N N N 26.499 -9.093 25.357 26.499 -9.093 25.357 MO44 M6O 44 M6O MO45 MO2 MO 0 0 N N N 28.428 -7.040 27.056 28.428 -7.040 27.056 MO45 M6O 45 M6O MO46 MO3 MO 0 0 N N N 27.595 -6.150 30.170 27.595 -6.150 30.170 MO46 M6O 46 M6O MO47 MO4 MO 0 0 N N N 24.889 -7.436 31.577 24.889 -7.436 31.577 MO47 M6O 47 M6O MO48 MO5 MO 0 0 N N N 22.954 -9.506 29.864 22.954 -9.506 29.864 MO48 M6O 48 M6O MO49 MO6 MO 0 0 N N N 23.711 -10.288 26.734 23.711 -10.288 26.734 MO49 M6O 49 M6O H1 H1 H 0 1 N N N 25.968 -5.135 26.716 25.968 -5.135 26.716 H1 M6O 50 M6O H2 H2 H 0 1 N N N 25.558 -4.659 28.399 25.559 -4.659 28.399 H2 M6O 51 M6O H3 H3 H 0 1 N N N 23.540 -5.635 29.510 23.540 -5.635 29.510 H3 M6O 52 M6O H4 H4 H 0 1 N N N 22.461 -6.753 28.609 22.461 -6.753 28.609 H4 M6O 53 M6O H5 H5 H 0 1 N N N 23.038 -7.363 26.211 23.038 -7.363 26.211 H5 M6O 54 M6O H6 H6 H 0 1 N N N 24.529 -6.687 25.473 24.529 -6.687 25.473 H6 M6O 55 M6O H7 H7 H 0 1 N N N 21.490 -3.531 25.036 21.490 -3.531 25.035 H7 M6O 56 M6O H8 H8 H 0 1 N N N 21.711 -3.036 26.748 21.711 -3.036 26.748 H8 M6O 57 M6O H9 H9 H 0 1 N N N 19.369 0.827 27.036 19.369 0.827 27.036 H9 M6O 58 M6O H10 H10 H 0 1 N N N 19.200 -0.061 25.484 19.200 -0.061 25.484 H10 M6O 59 M6O H11 H11 H 0 1 N N N 18.723 1.880 24.511 18.723 1.880 24.511 H11 M6O 60 M6O H12 H12 H 0 1 N N N 19.117 2.786 26.011 19.117 2.786 26.011 H12 M6O 61 M6O H13 H13 H 0 1 N N N 21.639 2.342 25.307 21.639 2.342 25.307 H13 M6O 62 M6O H14 H14 H 0 1 N N N 20.949 2.019 23.681 20.949 2.019 23.681 H14 M6O 63 M6O H15 H15 H 0 1 N N N 20.254 4.148 23.416 20.254 4.148 23.416 H15 M6O 64 M6O H16 H16 H 0 1 N N N 22.854 4.432 24.905 22.854 4.432 24.905 H16 M6O 65 M6O H17 H17 H 0 1 N N N 23.293 6.301 23.572 23.293 6.301 23.572 H17 M6O 66 M6O H18 H18 H 0 1 N N N 21.599 6.268 22.975 21.600 6.268 22.976 H18 M6O 67 M6O H19 H19 H 0 1 N N N 21.917 7.980 24.683 21.917 7.980 24.683 H19 M6O 68 M6O H20 H20 H 0 1 N N N 20.790 6.701 25.249 20.790 6.701 25.249 H20 M6O 69 M6O H21 H21 H 0 1 N N N 22.484 6.734 25.846 22.484 6.734 25.846 H21 M6O 70 M6O H22 H22 H 0 1 N N N 23.395 -1.440 26.091 23.395 -1.440 26.091 H22 M6O 71 M6O H23 H23 H 0 1 N N N 23.243 -1.960 24.379 23.243 -1.960 24.379 H23 M6O 72 M6O H24 H24 H 0 1 N N N 21.846 1.160 26.105 21.846 1.160 26.105 H24 M6O 73 M6O H25 H25 H 0 1 N N N 21.323 -0.251 27.085 21.323 -0.251 27.086 H25 M6O 74 M6O H26 H26 H 0 1 N N N 22.202 -0.016 24.312 22.202 -0.016 24.312 H26 M6O 75 M6O H27 H27 H 0 1 N N N 20.827 -1.129 24.622 20.827 -1.129 24.622 H27 M6O 76 M6O H28 H28 H 0 1 N N N 22.611 -4.540 27.728 22.611 -4.540 27.728 H28 M6O 77 M6O H41 H41 H 0 1 N N N 20.425 4.522 25.165 20.425 4.522 25.165 H41 M6O 78 M6O H42 H42 H 0 1 N N N 22.625 4.170 23.142 22.625 4.170 23.142 H42 M6O 79 # # 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 M6O C02 C05 SING N N 1 M6O C02 O19 SING N N 2 M6O C03 C05 SING N N 3 M6O C03 O21 SING N N 4 M6O C04 C05 SING N N 5 M6O C04 O23 SING N N 6 M6O C05 N01 SING N N 7 M6O C06 C07 SING N N 8 M6O C06 N01 SING N N 9 M6O C06 O41 DOUB N N 10 M6O C07 C15 SING N N 11 M6O C08 C09 SING N N 12 M6O C08 C16 SING N N 13 M6O C09 C10 SING N N 14 M6O C10 C11 SING N N 15 M6O C11 C12 SING N N 16 M6O C12 C13 SING N N 17 M6O C13 C14 SING N N 18 M6O C15 C17 SING N N 19 M6O C16 C17 SING N N 20 M6O O18 AL43 SING N N 21 M6O O18 MO44 SING N N 22 M6O O18 MO45 SING N N 23 M6O O19 AL43 SING N N 24 M6O O19 MO45 SING N N 25 M6O O19 MO46 SING N N 26 M6O O20 AL43 SING N N 27 M6O O20 MO46 SING N N 28 M6O O20 MO47 SING N N 29 M6O O21 AL43 SING N N 30 M6O O21 MO47 SING N N 31 M6O O21 MO48 SING N N 32 M6O O22 AL43 SING N N 33 M6O O22 MO48 SING N N 34 M6O O22 MO49 SING N N 35 M6O O23 AL43 SING N N 36 M6O O23 MO44 SING N N 37 M6O O23 MO49 SING N N 38 M6O O24 MO44 SING N N 39 M6O O24 MO45 SING N N 40 M6O O25 MO45 SING N N 41 M6O O25 MO46 SING N N 42 M6O O26 MO46 SING N N 43 M6O O26 MO47 SING N N 44 M6O O27 MO47 SING N N 45 M6O O27 MO48 SING N N 46 M6O O28 MO48 SING N N 47 M6O O28 MO49 SING N N 48 M6O O29 MO44 SING N N 49 M6O O29 MO49 SING N N 50 M6O O30 MO44 SING N N 51 M6O O31 MO44 SING N N 52 M6O O32 MO45 SING N N 53 M6O O33 MO45 SING N N 54 M6O O34 MO46 SING N N 55 M6O O35 MO47 SING N N 56 M6O O36 MO47 SING N N 57 M6O O37 MO48 SING N N 58 M6O O38 MO48 SING N N 59 M6O O39 MO49 SING N N 60 M6O O40 MO49 SING N N 61 M6O O42 MO46 SING N N 62 M6O C02 H1 SING N N 63 M6O C02 H2 SING N N 64 M6O C03 H3 SING N N 65 M6O C03 H4 SING N N 66 M6O C04 H5 SING N N 67 M6O C04 H6 SING N N 68 M6O C07 H7 SING N N 69 M6O C07 H8 SING N N 70 M6O C08 H9 SING N N 71 M6O C08 H10 SING N N 72 M6O C09 H11 SING N N 73 M6O C09 H12 SING N N 74 M6O C10 H13 SING N N 75 M6O C10 H14 SING N N 76 M6O C11 H15 SING N N 77 M6O C12 H16 SING N N 78 M6O C13 H17 SING N N 79 M6O C13 H18 SING N N 80 M6O C14 H19 SING N N 81 M6O C14 H20 SING N N 82 M6O C14 H21 SING N N 83 M6O C15 H22 SING N N 84 M6O C15 H23 SING N N 85 M6O C16 H24 SING N N 86 M6O C16 H25 SING N N 87 M6O C17 H26 SING N N 88 M6O C17 H27 SING N N 89 M6O N01 H28 SING N N 90 M6O C11 H41 SING N N 91 M6O C12 H42 SING N N 92 # # 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 M6O InChI InChI 1.03 "InChI=1S/C16H30NO4.Al.6Mo.12H2O.9O/c1-2-3-4-5-6-7-8-9-10-11-15(21)17-16(12-18,13-19)14-20;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h2-14H2,1H3,(H,17,21);;;;;;;;12*1H2;;;;;;;;;/q;;6*+2;;;;;;;;;;;;;;;;;;;;;/p-12" M6O InChIKey InChI 1.03 DDMPEGDABTWEPM-UHFFFAOYSA-B M6O SMILES_CANONICAL CACTVS 3.385 "O.O.O.O.O.O.O.O.O.O.O.O.CCCCCCCCCCCC(=O)N[C@]12C[O]34[Mo]5O[Mo]36O[Mo]7O[Mo]89O[Mo]%10(O8)O[Mo]%11(O5)O[Al]4(O6)([O]79C1)[O]%10%11C2" M6O SMILES CACTVS 3.385 "O.O.O.O.O.O.O.O.O.O.O.O.CCCCCCCCCCCC(=O)N[C]12C[O]34[Mo]5O[Mo]36O[Mo]7O[Mo]89O[Mo]%10(O8)O[Mo]%11(O5)O[Al]4(O6)([O]79C1)[O]%10%11C2" M6O SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCCCC(=O)NC12CO34[Al]5678O9[Mo]33(O[Mo]44(O5[Mo]5(O4)(O6(C1)[Mo]1(O5)(O7[Mo]4(O1)(O8(C2)[Mo]9(O4)(O3)([O])[O])([O])[O])([O])[O])([O])[O])([O])[O])([O])[O]" M6O SMILES "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCCCC(=O)NC12CO34[Al]5678O9[Mo]33(O[Mo]44(O5[Mo]5(O4)(O6(C1)[Mo]1(O5)(O7[Mo]4(O1)(O8(C2)[Mo]9(O4)(O3)([O])[O])([O])[O])([O])[O])([O])[O])([O])[O])([O])[O]" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site M6O "Create component" 2020-01-23 PDBE M6O "Initial release" 2020-03-18 RCSB ##