data_1MK
#

_chem_comp.id                                   1MK
_chem_comp.name                                 "chlorido(eta-6-p-cymene)(N-fluorophenyl-2-pyridinecarbothioamide)osmium(II)"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C22 H23 Cl F N2 Os S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2013-04-01
_chem_comp.pdbx_modified_date                   2013-04-12
_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                       592.178
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    1MK
_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  Y
_chem_comp.pdbx_model_coordinates_db_code       4J8W
_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
1MK  C1    C1    C   0  1  Y  N  N  -26.233  -52.150  37.470  ?  ?  ?  C1    1MK   1  
1MK  C2    C2    C   0  1  Y  N  N  -27.531  -52.573  37.727  ?  ?  ?  C2    1MK   2  
1MK  C3    C3    C   0  1  Y  N  N  -28.351  -51.787  38.528  ?  ?  ?  C3    1MK   3  
1MK  C4    C4    C   0  1  Y  N  N  -27.835  -50.586  39.053  ?  ?  ?  C4    1MK   4  
1MK  C5    C5    C   0  1  Y  N  N  -26.528  -50.215  38.762  ?  ?  ?  C5    1MK   5  
1MK  C6    C6    C   0  1  N  N  N  -25.919  -48.957  39.290  ?  ?  ?  C6    1MK   6  
1MK  N1    N1    N   0  1  Y  N  N  -25.710  -50.988  37.966  ?  ?  ?  N1    1MK   7  
1MK  C7    C7    C   0  1  Y  N  N  -26.469  -46.603  39.946  ?  ?  ?  C7    1MK   8  
1MK  S1    S1    S   0  1  N  N  N  -24.160  -48.880  39.301  ?  ?  ?  S1    1MK   9  
1MK  OS1   OS1   OS  0  0  N  N  N  -23.708  -50.434  37.514  ?  ?  ?  OS1   1MK  10  
1MK  C8    C8    C   0  1  Y  N  N  -26.530  -45.617  38.970  ?  ?  ?  C8    1MK  11  
1MK  C9    C9    C   0  1  Y  N  N  -26.262  -44.293  39.297  ?  ?  ?  C9    1MK  12  
1MK  C10   C10   C   0  1  Y  N  N  -25.951  -43.960  40.610  ?  ?  ?  C10   1MK  13  
1MK  C11   C11   C   0  1  Y  N  N  -25.900  -44.949  41.585  ?  ?  ?  C11   1MK  14  
1MK  C12   C12   C   0  1  Y  N  N  -26.165  -46.275  41.249  ?  ?  ?  C12   1MK  15  
1MK  C13   C13   C   0  1  Y  N  N  -22.253  -51.225  39.032  ?  ?  ?  C13   1MK  16  
1MK  C14   C14   C   0  1  Y  N  N  -21.673  -49.993  38.432  ?  ?  ?  C14   1MK  17  
1MK  C15   C15   C   0  1  Y  N  N  -21.558  -49.979  37.045  ?  ?  ?  C15   1MK  18  
1MK  C16   C16   C   0  1  Y  N  N  -22.010  -51.049  36.155  ?  ?  ?  C16   1MK  19  
1MK  C17   C17   C   0  1  Y  N  N  -22.576  -52.217  36.760  ?  ?  ?  C17   1MK  20  
1MK  N2    N2    N   0  1  N  N  N  -26.746  -47.980  39.623  ?  ?  ?  N2    1MK  21  
1MK  C18   C18   C   0  1  Y  N  N  -22.710  -52.327  38.170  ?  ?  ?  C18   1MK  22  
1MK  C19   C19   C   0  1  N  N  N  -22.372  -51.177  40.532  ?  ?  ?  C19   1MK  23  
1MK  C20   C20   C   0  1  N  N  N  -21.842  -50.839  34.657  ?  ?  ?  C20   1MK  24  
1MK  C21   C21   C   0  1  N  N  N  -20.371  -50.581  34.330  ?  ?  ?  C21   1MK  25  
1MK  C22   C22   C   0  1  N  N  N  -22.453  -51.896  33.733  ?  ?  ?  C22   1MK  26  
1MK  F1    F1    F   0  1  N  N  N  -25.703  -42.649  40.885  ?  ?  ?  F1    1MK  27  
1MK  H1    H1    H   0  1  N  N  N  -25.605  -52.770  36.847  ?  ?  ?  H1    1MK  28  
1MK  H2    H2    H   0  1  N  N  N  -27.898  -53.499  37.310  ?  ?  ?  H2    1MK  29  
1MK  H3    H3    H   0  1  N  N  N  -29.365  -52.091  38.744  ?  ?  ?  H3    1MK  30  
1MK  H4    H4    H   0  1  N  N  N  -28.452  -49.957  39.678  ?  ?  ?  H4    1MK  31  
1MK  H5    H5    H   0  1  N  N  N  -26.786  -45.880  37.954  ?  ?  ?  H5    1MK  32  
1MK  H6    H6    H   0  1  N  N  N  -26.295  -43.528  38.536  ?  ?  ?  H6    1MK  33  
1MK  H7    H7    H   0  1  N  N  N  -25.655  -44.689  42.604  ?  ?  ?  H7    1MK  34  
1MK  H8    H8    H   0  1  N  N  N  -26.132  -47.043  42.008  ?  ?  ?  H8    1MK  35  
1MK  H12   H12   H   0  1  N  N  N  -27.712  -48.236  39.656  ?  ?  ?  H12   1MK  36  
1MK  H14   H14   H   0  1  N  N  N  -21.490  -51.652  40.986  ?  ?  ?  H14   1MK  37  
1MK  H15   H15   H   0  1  N  N  N  -22.434  -50.129  40.861  ?  ?  ?  H15   1MK  38  
1MK  H16   H16   H   0  1  N  N  N  -23.279  -51.715  40.845  ?  ?  ?  H16   1MK  39  
1MK  H17   H17   H   0  1  N  N  N  -22.368  -49.901  34.425  ?  ?  ?  H17   1MK  40  
1MK  H18   H18   H   0  1  N  N  N  -20.257  -50.430  33.246  ?  ?  ?  H18   1MK  41  
1MK  H19   H19   H   0  1  N  N  N  -20.029  -49.682  34.863  ?  ?  ?  H19   1MK  42  
1MK  H20   H20   H   0  1  N  N  N  -19.768  -51.446  34.645  ?  ?  ?  H20   1MK  43  
1MK  H21   H21   H   0  1  N  N  N  -22.260  -51.623  32.685  ?  ?  ?  H21   1MK  44  
1MK  H22   H22   H   0  1  N  N  N  -22.000  -52.875  33.946  ?  ?  ?  H22   1MK  45  
1MK  H23   H23   H   0  1  N  N  N  -23.538  -51.949  33.904  ?  ?  ?  H23   1MK  46  
1MK  H201  H201  H   0  0  N  N  N  -21.359  -49.157  39.039  ?  ?  ?  H201  1MK  47  
1MK  H211  H211  H   0  0  N  N  N  -21.100  -49.112  36.591  ?  ?  ?  H211  1MK  48  
1MK  H221  H221  H   0  0  N  N  N  -22.908  -53.031  36.132  ?  ?  ?  H221  1MK  49  
1MK  H231  H231  H   0  0  N  N  N  -23.145  -53.214  38.607  ?  ?  ?  H231  1MK  50  
1MK  CL1   CL1   CL  0  0  N  Y  N  -24.237  -51.616  35.662  ?  ?  ?  CL1   1MK  51  
#   #
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
1MK  C1   C2    DOUB  Y  N   1  
1MK  C1   N1    SING  Y  N   2  
1MK  C1   H1    SING  N  N   3  
1MK  C2   C3    SING  Y  N   4  
1MK  C2   H2    SING  N  N   5  
1MK  C3   C4    DOUB  Y  N   6  
1MK  C3   H3    SING  N  N   7  
1MK  C4   C5    SING  Y  N   8  
1MK  C4   H4    SING  N  N   9  
1MK  C5   C6    SING  N  N  10  
1MK  C5   N1    DOUB  Y  N  11  
1MK  C6   S1    DOUB  N  N  12  
1MK  C6   N2    SING  N  N  13  
1MK  N1   OS1   SING  N  N  14  
1MK  C7   C8    DOUB  Y  N  15  
1MK  C7   C12   SING  Y  N  16  
1MK  C7   N2    SING  N  N  17  
1MK  OS1  C13   SING  N  N  18  
1MK  OS1  C16   SING  N  N  19  
1MK  C8   C9    SING  Y  N  20  
1MK  C8   H5    SING  N  N  21  
1MK  C9   C10   DOUB  Y  N  22  
1MK  C9   H6    SING  N  N  23  
1MK  C10  C11   SING  Y  N  24  
1MK  C10  F1    SING  N  N  25  
1MK  C11  C12   DOUB  Y  N  26  
1MK  C11  H7    SING  N  N  27  
1MK  C12  H8    SING  N  N  28  
1MK  C13  C14   SING  Y  N  29  
1MK  C13  C18   DOUB  Y  N  30  
1MK  C13  C19   SING  N  N  31  
1MK  C14  C15   DOUB  Y  N  32  
1MK  C15  C16   SING  Y  N  33  
1MK  C16  C17   DOUB  Y  N  34  
1MK  C16  C20   SING  N  N  35  
1MK  C17  C18   SING  Y  N  36  
1MK  N2   H12   SING  N  N  37  
1MK  C19  H14   SING  N  N  38  
1MK  C19  H15   SING  N  N  39  
1MK  C19  H16   SING  N  N  40  
1MK  C20  C21   SING  N  N  41  
1MK  C20  C22   SING  N  N  42  
1MK  C20  H17   SING  N  N  43  
1MK  C21  H18   SING  N  N  44  
1MK  C21  H19   SING  N  N  45  
1MK  C21  H20   SING  N  N  46  
1MK  C22  H21   SING  N  N  47  
1MK  C22  H22   SING  N  N  48  
1MK  C22  H23   SING  N  N  49  
1MK  C14  H201  SING  N  N  50  
1MK  C15  H211  SING  N  N  51  
1MK  C17  H221  SING  N  N  52  
1MK  C18  H231  SING  N  N  53  
1MK  OS1  CL1   SING  N  N  54  
1MK  OS1  C14   SING  N  N  55  
1MK  OS1  C15   SING  N  N  56  
1MK  OS1  C17   SING  N  N  57  
1MK  OS1  C18   SING  N  N  58  
1MK  S1   OS1   SING  N  N  59  
#   #
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
1MK  SMILES            ACDLabs               12.01  "Fc1ccc(cc1)NC(=S)c2n(cccc2)[Os]4(Cl)C=3(C=CC4(=CC=3)C(C)C)C"  
1MK  InChI             InChI                 1.03   "InChI=1S/C12H9FN2S.C10H14.ClH.Os/c13-9-4-6-10(7-5-9)15-12(16)11-3-1-2-8-14-11;1-8(2)10-6-4-9(3)5-7-10;;/h1-8H,(H,15,16);4-8H,1-3H3;1H;/q;;;+1/p-1"  
1MK  InChIKey          InChI                 1.03   BSRBCHDQAAJOCM-UHFFFAOYSA-M  
1MK  SMILES_CANONICAL  CACTVS                3.370  "CC(C)c12|[Os](Cl)(|n3ccccc3C(=S)Nc4ccc(F)cc4)|c(C)(cc1)cc2"  
1MK  SMILES            CACTVS                3.370  "CC(C)c12|[Os](Cl)(|n3ccccc3C(=S)Nc4ccc(F)cc4)|c(C)(cc1)cc2"  
1MK  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.6  "CC(C)C12=CC=C([Os]1([N]3=C(C=CC=C3)C(=S)Nc4ccc(cc4)F)Cl)(C=C2)C"  
1MK  SMILES            "OpenEye OEToolkits"  1.7.6  "CC(C)C12=CC=C([Os]1([N]3=C(C=CC=C3)C(=S)Nc4ccc(cc4)F)Cl)(C=C2)C"  
#
_pdbx_chem_comp_identifier.comp_id          1MK
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          ACDLabs
_pdbx_chem_comp_identifier.program_version  12.01
_pdbx_chem_comp_identifier.identifier       "chloro[N-(4-fluorophenyl)pyridine-2-carbothioamide-kappaN~1~][1-methyl-4-(propan-2-yl)benzene-kappa~2~C~1~,C~4~]osmium"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
1MK  "Create component"  2013-04-01  RCSB  
1MK  "Initial release"   2013-04-17  RCSB  
##
