data_OS1
#

_chem_comp.id                                   OS1
_chem_comp.name                                 "Ruthenium octasporine"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C24 H16 Cl N6 O3 Ru"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2010-12-09
_chem_comp.pdbx_modified_date                   2011-06-04
_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                       572.945
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    OS1
_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       3PUP
_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
OS1  C1    C1    C   0  1  Y  N  N  21.862  -17.387   -8.025  ?  ?  ?  C1    OS1   1  
OS1  C2    C2    C   0  1  Y  N  N  20.734  -18.106   -7.556  ?  ?  ?  C2    OS1   2  
OS1  C3    C3    C   0  1  N  N  N  21.147  -18.767   -6.371  ?  ?  ?  C3    OS1   3  
OS1  O4    O4    O   0  1  N  N  N  20.644  -19.514   -5.508  ?  ?  ?  O4    OS1   4  
OS1  N5    N5    N   0  1  N  N  N  22.431  -18.438   -6.169  ?  ?  ?  N5    OS1   5  
OS1  C6    C6    C   0  1  N  N  N  22.900  -17.618   -7.127  ?  ?  ?  C6    OS1   6  
OS1  O7    O7    O   0  1  N  N  N  24.075  -17.184   -7.131  ?  ?  ?  O7    OS1   7  
OS1  C8    C8    C   0  1  Y  N  N  19.517  -18.029   -8.266  ?  ?  ?  C8    OS1   8  
OS1  C9    C9    C   0  1  Y  N  N  19.502  -17.214   -9.425  ?  ?  ?  C9    OS1   9  
OS1  C10   C10   C   0  1  Y  N  N  20.636  -16.530   -9.883  ?  ?  ?  C10   OS1  10  
OS1  C11   C11   C   0  1  Y  N  N  21.845  -16.597   -9.192  ?  ?  ?  C11   OS1  11  
OS1  C12   C12   C   0  1  Y  N  N  22.723  -15.782   -9.938  ?  ?  ?  C12   OS1  12  
OS1  C13   C13   C   0  1  Y  N  N  21.971  -15.291  -11.030  ?  ?  ?  C13   OS1  13  
OS1  N14   N14   N   0  1  Y  N  N  20.757  -15.784  -10.967  ?  ?  ?  N14   OS1  14  
OS1  RU15  RU15  RU  0  0  N  N  N  18.882  -15.719  -11.761  ?  ?  ?  RU15  OS1  15  
OS1  CL16  CL16  CL  0  0  N  N  N  16.574  -15.501  -12.340  ?  ?  ?  CL16  OS1  16  
OS1  C17   C17   C   0  1  N  N  N  19.040  -17.094  -12.916  ?  ?  ?  C17   OS1  17  
OS1  O18   O18   O   0  1  N  N  N  19.081  -17.986  -13.616  ?  ?  ?  O18   OS1  18  
OS1  N19   N19   N   0  1  Y  N  N  18.377  -17.058  -10.244  ?  ?  ?  N19   OS1  19  
OS1  C20   C20   C   0  1  Y  N  N  17.209  -17.669   -9.879  ?  ?  ?  C20   OS1  20  
OS1  C21   C21   C   0  1  Y  N  N  17.167  -18.488   -8.725  ?  ?  ?  C21   OS1  21  
OS1  N22   N22   N   0  1  N  N  N  16.015  -19.191   -8.293  ?  ?  ?  N22   OS1  22  
OS1  C23   C23   C   0  1  Y  N  N  18.314  -18.668   -7.920  ?  ?  ?  C23   OS1  23  
OS1  N24   N24   N   0  1  N  N  N  18.598  -14.060  -10.440  ?  ?  ?  N24   OS1  24  
OS1  C25   C25   C   0  1  N  N  N  19.627  -13.091  -10.839  ?  ?  ?  C25   OS1  25  
OS1  C26   C26   C   0  1  Y  N  N  19.545  -13.046  -12.333  ?  ?  ?  C26   OS1  26  
OS1  N27   N27   N   0  1  Y  N  N  19.282  -14.165  -13.039  ?  ?  ?  N27   OS1  27  
OS1  C28   C28   C   0  1  Y  N  N  19.188  -14.015  -14.343  ?  ?  ?  C28   OS1  28  
OS1  C29   C29   C   0  1  Y  N  N  19.362  -12.847  -15.015  ?  ?  ?  C29   OS1  29  
OS1  C30   C30   C   0  1  Y  N  N  19.633  -11.724  -14.293  ?  ?  ?  C30   OS1  30  
OS1  C31   C31   C   0  1  Y  N  N  19.728  -11.846  -12.949  ?  ?  ?  C31   OS1  31  
OS1  C32   C32   C   0  1  Y  N  N  22.549  -14.432  -11.985  ?  ?  ?  C32   OS1  32  
OS1  C33   C33   C   0  1  Y  N  N  23.913  -14.080  -11.812  ?  ?  ?  C33   OS1  33  
OS1  C34   C34   C   0  1  Y  N  N  24.686  -14.584  -10.726  ?  ?  ?  C34   OS1  34  
OS1  C35   C35   C   0  1  Y  N  N  24.082  -15.430   -9.780  ?  ?  ?  C35   OS1  35  
OS1  HN5   HN5   H   0  1  N  N  N  22.976  -18.764   -5.397  ?  ?  ?  HN5   OS1  36  
OS1  H20   H20   H   0  1  N  N  N  16.318  -17.526  -10.472  ?  ?  ?  H20   OS1  37  
OS1  HN22  HN22  H   0  0  N  N  N  16.227  -19.699   -7.458  ?  ?  ?  HN22  OS1  38  
OS1  HN2A  HN2A  H   0  0  N  N  N  15.278  -18.541   -8.109  ?  ?  ?  HN2A  OS1  39  
OS1  H23   H23   H   0  1  N  N  N  18.267  -19.295   -7.042  ?  ?  ?  H23   OS1  40  
OS1  HN24  HN24  H   0  0  N  N  N  17.681  -13.673  -10.538  ?  ?  ?  HN24  OS1  41  
OS1  H25   H25   H   0  1  N  N  N  19.430  -12.101  -10.401  ?  ?  ?  H25   OS1  42  
OS1  H25A  H25A  H   0  0  N  N  N  20.625  -13.413  -10.506  ?  ?  ?  H25A  OS1  43  
OS1  H28   H28   H   0  1  N  N  N  18.953  -14.893  -14.927  ?  ?  ?  H28   OS1  44  
OS1  H29   H29   H   0  1  N  N  N  19.288  -12.810  -16.092  ?  ?  ?  H29   OS1  45  
OS1  H30   H30   H   0  1  N  N  N  19.768  -10.768  -14.777  ?  ?  ?  H30   OS1  46  
OS1  H31   H31   H   0  1  N  N  N  19.954  -10.974  -12.353  ?  ?  ?  H31   OS1  47  
OS1  H32   H32   H   0  1  N  N  N  21.975  -14.055  -12.819  ?  ?  ?  H32   OS1  48  
OS1  H33   H33   H   0  1  N  N  N  24.378  -13.412  -12.522  ?  ?  ?  H33   OS1  49  
OS1  H34   H34   H   0  1  N  N  N  25.728  -14.318  -10.631  ?  ?  ?  H34   OS1  50  
OS1  H35   H35   H   0  1  N  N  N  24.650  -15.807   -8.942  ?  ?  ?  H35   OS1  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
OS1  C1    C2    SING  Y  N   1  
OS1  C1    C6    SING  N  N   2  
OS1  C2    C3    SING  N  N   3  
OS1  C3    N5    SING  N  N   4  
OS1  C3    O4    DOUB  N  N   5  
OS1  N5    HN5   SING  N  N   6  
OS1  C6    N5    SING  N  N   7  
OS1  O7    C6    DOUB  N  N   8  
OS1  C8    C2    DOUB  Y  N   9  
OS1  C8    C23   SING  Y  N  10  
OS1  C9    C8    SING  Y  N  11  
OS1  C10   C9    DOUB  Y  N  12  
OS1  C10   C11   SING  Y  N  13  
OS1  C11   C1    DOUB  Y  N  14  
OS1  C12   C11   SING  Y  N  15  
OS1  C12   C35   SING  Y  N  16  
OS1  C13   C12   DOUB  Y  N  17  
OS1  C13   N14   SING  Y  N  18  
OS1  N14   C10   SING  Y  N  19  
OS1  RU15  N14   SING  N  N  20  
OS1  RU15  N24   SING  N  N  21  
OS1  RU15  N19   SING  N  N  22  
OS1  CL16  RU15  SING  N  N  23  
OS1  C17   RU15  SING  N  N  24  
OS1  O18   C17   TRIP  N  N  25  
OS1  N19   C9    SING  Y  N  26  
OS1  N19   C20   DOUB  Y  N  27  
OS1  C20   C21   SING  Y  N  28  
OS1  C20   H20   SING  N  N  29  
OS1  C21   N22   SING  N  N  30  
OS1  C21   C23   DOUB  Y  N  31  
OS1  N22   HN22  SING  N  N  32  
OS1  N22   HN2A  SING  N  N  33  
OS1  C23   H23   SING  N  N  34  
OS1  N24   HN24  SING  N  N  35  
OS1  C25   N24   SING  N  N  36  
OS1  C25   H25   SING  N  N  37  
OS1  C25   H25A  SING  N  N  38  
OS1  C26   C25   SING  N  N  39  
OS1  N27   RU15  SING  N  N  40  
OS1  N27   C26   DOUB  Y  N  41  
OS1  C28   N27   SING  Y  N  42  
OS1  C28   H28   SING  N  N  43  
OS1  C29   C28   DOUB  Y  N  44  
OS1  C29   C30   SING  Y  N  45  
OS1  C29   H29   SING  N  N  46  
OS1  C30   C31   DOUB  Y  N  47  
OS1  C30   H30   SING  N  N  48  
OS1  C31   C26   SING  Y  N  49  
OS1  C31   H31   SING  N  N  50  
OS1  C32   C13   SING  Y  N  51  
OS1  C32   C33   DOUB  Y  N  52  
OS1  C32   H32   SING  N  N  53  
OS1  C33   C34   SING  Y  N  54  
OS1  C33   H33   SING  N  N  55  
OS1  C34   C35   DOUB  Y  N  56  
OS1  C34   H34   SING  N  N  57  
OS1  C35   H35   SING  N  N  58  
#   #
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
OS1  SMILES_CANONICAL  CACTVS                3.370  "Nc1cn2|[Ru]|3(Cl)(|[C-]#[O+])(NCc4ccccn|34)n5c6ccccc6c7c5c2c(c1)c8C(=O)NC(=O)c78"  
OS1  SMILES            CACTVS                3.370  "Nc1cn2|[Ru]|3(Cl)(|[C-]#[O+])(NCc4ccccn|34)n5c6ccccc6c7c5c2c(c1)c8C(=O)NC(=O)c78"  
OS1  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.0  "c1ccc2c(c1)c3c4c(c5c6c3n2[Ru]7([N]6=CC(=C5)N)(NCC8=[N]7C=CC=C8)(C#O)Cl)C(=O)NC4=O"  
OS1  SMILES            "OpenEye OEToolkits"  1.7.0  "c1ccc2c(c1)c3c4c(c5c6c3n2[Ru]7([N]6=CC(=C5)N)(NCC8=[N]7C=CC=C8)(C#O)Cl)C(=O)NC4=O"  
OS1  InChI             InChI                 1.03   "InChI=1S/C17H10N4O2.C6H7N2.CO.ClH.Ru/c18-7-5-9-12-13(17(23)21-16(12)22)11-8-3-1-2-4-10(8)20-15(11)14(9)19-6-7;7-5-6-3-1-2-4-8-6;1-2;;/h1-6H,(H4,18,19,20,21,22,23);1-4,7H,5H2;;1H;/q;-1;;;+3/p-2"  
OS1  InChIKey          InChI                 1.03   QQATVYHLKPGOMG-UHFFFAOYSA-L  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
OS1  "Create component"   2010-12-09  RCSB  
OS1  "Modify descriptor"  2011-06-04  RCSB  
##
