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  
##
