data_RUX
#

_chem_comp.id                                   RUX
_chem_comp.name                                 "[4-amino-2-methyl-6-(pyridin-2-yl-kappaN)quinazolin-7-yl-kappaC~7~](carbonyl){1-[(2,6-dimethoxyphenoxy)carbonyl]cyclopenta-2,4-dien-1-yl}ruthenium"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C29 H24 N4 O5 Ru"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2013-09-19
_chem_comp.pdbx_modified_date                   2014-02-07
_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                       609.595
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    RUX
_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       3WHW
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBJ
#   #
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
RUX  N2   N2   N    0  1  N  N  N  25.689  -44.887  12.784  ?  ?  ?  N2   RUX   1  
RUX  C3   C3   C    0  1  Y  N  N  26.381  -45.823  12.115  ?  ?  ?  C3   RUX   2  
RUX  N    N    N    0  1  Y  N  N  25.739  -46.561  11.201  ?  ?  ?  N    RUX   3  
RUX  C2   C2   C    0  1  Y  N  N  27.726  -46.026  12.359  ?  ?  ?  C2   RUX   4  
RUX  C7   C7   C    0  1  Y  N  N  28.402  -45.269  13.304  ?  ?  ?  C7   RUX   5  
RUX  C6   C6   C    0  1  Y  N  N  29.737  -45.544  13.473  ?  ?  ?  C6   RUX   6  
RUX  C5   C5   C    0  1  Y  N  N  30.346  -46.498  12.714  ?  ?  ?  C5   RUX   7  
RUX  C4   C4   C    0  1  Y  N  N  29.693  -47.269  11.805  ?  ?  ?  C4   RUX   8  
RUX  C1   C1   C    0  1  Y  N  N  28.369  -47.005  11.626  ?  ?  ?  C1   RUX   9  
RUX  N1   N1   N    0  1  Y  N  N  27.709  -47.727  10.725  ?  ?  ?  N1   RUX  10  
RUX  C    C    C    0  1  Y  N  N  26.405  -47.502  10.517  ?  ?  ?  C    RUX  11  
RUX  C8   C8   C    0  1  Y  N  N  30.605  -44.841  14.420  ?  ?  ?  C8   RUX  12  
RUX  C12  C12  C    0  1  Y  N  N  30.117  -43.854  15.202  ?  ?  ?  C12  RUX  13  
RUX  C11  C11  C    0  1  Y  N  N  31.069  -43.332  16.009  ?  ?  ?  C11  RUX  14  
RUX  C10  C10  C    0  1  Y  N  N  32.390  -43.754  16.038  ?  ?  ?  C10  RUX  15  
RUX  C9   C9   C    0  1  Y  N  N  32.818  -44.740  15.240  ?  ?  ?  C9   RUX  16  
RUX  N3   N3   N    0  1  Y  N  N  31.879  -45.226  14.463  ?  ?  ?  N3   RUX  17  
RUX  O11  O11  O    1  1  N  N  N  31.268  -48.964  15.050  ?  ?  ?  O11  RUX  18  
RUX  C13  C13  C   -1  1  N  N  N  31.716  -48.114  14.261  ?  ?  ?  C13  RUX  19  
RUX  RU   RU   RU   0  0  N  N  N  32.376  -46.865  13.103  ?  ?  ?  RU   RUX  20  
RUX  C14  C14  C    0  1  N  N  N  25.682  -48.322   9.499  ?  ?  ?  C14  RUX  21  
RUX  O    O    O    0  1  N  N  N  35.546  -47.944  14.577  ?  ?  ?  O    RUX  22  
RUX  C15  C15  C    0  1  N  N  N  35.308  -46.875  14.046  ?  ?  ?  C15  RUX  23  
RUX  C16  C16  C    0  1  N  N  N  34.450  -46.874  12.803  ?  ?  ?  C16  RUX  24  
RUX  C17  C17  C    0  1  N  N  N  33.907  -45.718  12.121  ?  ?  ?  C17  RUX  25  
RUX  C18  C18  C    0  1  N  N  N  33.887  -48.122  12.302  ?  ?  ?  C18  RUX  26  
RUX  C19  C19  C    0  1  N  N  N  32.955  -47.691  11.260  ?  ?  ?  C19  RUX  27  
RUX  C20  C20  C    0  1  N  N  N  32.964  -46.261  11.149  ?  ?  ?  C20  RUX  28  
RUX  O1   O1   O    0  1  N  N  N  35.920  -45.693  14.635  ?  ?  ?  O1   RUX  29  
RUX  C21  C21  C    0  1  Y  N  N  36.845  -45.892  15.641  ?  ?  ?  C21  RUX  30  
RUX  C22  C22  C    0  1  Y  N  N  38.178  -46.226  15.393  ?  ?  ?  C22  RUX  31  
RUX  O2   O2   O    0  1  N  N  N  38.677  -46.364  14.134  ?  ?  ?  O2   RUX  32  
RUX  C23  C23  C    0  1  N  N  N  39.088  -47.653  13.697  ?  ?  ?  C23  RUX  33  
RUX  C24  C24  C    0  1  Y  N  N  39.072  -46.441  16.426  ?  ?  ?  C24  RUX  34  
RUX  C25  C25  C    0  1  Y  N  N  38.646  -46.323  17.734  ?  ?  ?  C25  RUX  35  
RUX  C26  C26  C    0  1  Y  N  N  37.322  -45.994  17.997  ?  ?  ?  C26  RUX  36  
RUX  C27  C27  C    0  1  Y  N  N  36.428  -45.783  16.953  ?  ?  ?  C27  RUX  37  
RUX  O3   O3   O    0  1  N  N  N  35.129  -45.461  17.219  ?  ?  ?  O3   RUX  38  
RUX  C28  C28  C    0  1  N  N  N  34.802  -44.777  18.424  ?  ?  ?  C28  RUX  39  
RUX  H1   H1   H    0  1  N  N  N  24.739  -44.889  12.473  ?  ?  ?  H1   RUX  40  
RUX  H2   H2   H    0  1  N  N  N  25.720  -45.086  13.763  ?  ?  ?  H2   RUX  41  
RUX  H3   H3   H    0  1  N  N  N  27.904  -44.502  13.878  ?  ?  ?  H3   RUX  42  
RUX  H4   H4   H    0  1  N  N  N  30.197  -48.049  11.254  ?  ?  ?  H4   RUX  43  
RUX  H5   H5   H    0  1  N  N  N  29.090  -43.521  15.185  ?  ?  ?  H5   RUX  44  
RUX  H6   H6   H    0  1  N  N  N  30.781  -42.533  16.676  ?  ?  ?  H6   RUX  45  
RUX  H7   H7   H    0  1  N  N  N  33.085  -43.279  16.715  ?  ?  ?  H7   RUX  46  
RUX  H8   H8   H    0  1  N  N  N  33.836  -45.100  15.236  ?  ?  ?  H8   RUX  47  
RUX  H12  H12  H    0  1  N  N  N  24.628  -48.009   9.457  ?  ?  ?  H12  RUX  48  
RUX  H13  H13  H    0  1  N  N  N  26.147  -48.176   8.513  ?  ?  ?  H13  RUX  49  
RUX  H14  H14  H    0  1  N  N  N  25.738  -49.385   9.777  ?  ?  ?  H14  RUX  50  
RUX  H15  H15  H    0  1  N  N  N  34.148  -44.679  12.294  ?  ?  ?  H15  RUX  51  
RUX  H16  H16  H    0  1  N  N  N  34.107  -49.129  12.625  ?  ?  ?  H16  RUX  52  
RUX  H17  H17  H    0  1  N  N  N  32.348  -48.354  10.661  ?  ?  ?  H17  RUX  53  
RUX  H18  H18  H    0  1  N  N  N  32.370  -45.681  10.459  ?  ?  ?  H18  RUX  54  
RUX  H19  H19  H    0  1  N  N  N  39.463  -47.589  12.665  ?  ?  ?  H19  RUX  55  
RUX  H20  H20  H    0  1  N  N  N  39.887  -48.025  14.355  ?  ?  ?  H20  RUX  56  
RUX  H21  H21  H    0  1  N  N  N  38.232  -48.343  13.733  ?  ?  ?  H21  RUX  57  
RUX  H22  H22  H    0  1  N  N  N  40.098  -46.700  16.211  ?  ?  ?  H22  RUX  58  
RUX  H23  H23  H    0  1  N  N  N  39.338  -46.485  18.548  ?  ?  ?  H23  RUX  59  
RUX  H24  H24  H    0  1  N  N  N  36.985  -45.902  19.019  ?  ?  ?  H24  RUX  60  
RUX  H25  H25  H    0  1  N  N  N  33.716  -44.604  18.465  ?  ?  ?  H25  RUX  61  
RUX  H26  H26  H    0  1  N  N  N  35.109  -45.387  19.287  ?  ?  ?  H26  RUX  62  
RUX  H27  H27  H    0  1  N  N  N  35.328  -43.812  18.452  ?  ?  ?  H27  RUX  63  
#   #
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
RUX  N2   C3   SING  N  N   1  
RUX  C3   N    DOUB  Y  N   2  
RUX  C3   C2   SING  Y  N   3  
RUX  N    C    SING  Y  N   4  
RUX  C2   C7   DOUB  Y  N   5  
RUX  C2   C1   SING  Y  N   6  
RUX  C7   C6   SING  Y  N   7  
RUX  C6   C5   DOUB  Y  N   8  
RUX  C6   C8   SING  N  N   9  
RUX  C5   C4   SING  Y  N  10  
RUX  C5   RU   SING  N  N  11  
RUX  C4   C1   DOUB  Y  N  12  
RUX  C1   N1   SING  Y  N  13  
RUX  N1   C    DOUB  Y  N  14  
RUX  C    C14  SING  N  N  15  
RUX  C8   C12  DOUB  Y  N  16  
RUX  C8   N3   SING  Y  N  17  
RUX  C12  C11  SING  Y  N  18  
RUX  C11  C10  DOUB  Y  N  19  
RUX  C10  C9   SING  Y  N  20  
RUX  C9   N3   DOUB  Y  N  21  
RUX  N3   RU   SING  N  N  22  
RUX  O11  C13  TRIP  N  N  23  
RUX  C13  RU   SING  N  N  24  
RUX  RU   C16  SING  N  N  25  
RUX  O    C15  DOUB  N  N  26  
RUX  C15  C16  SING  N  N  27  
RUX  C15  O1   SING  N  N  28  
RUX  C16  C17  SING  N  N  29  
RUX  C16  C18  SING  N  N  30  
RUX  C17  C20  DOUB  N  N  31  
RUX  C18  C19  DOUB  N  N  32  
RUX  C19  C20  SING  N  N  33  
RUX  O1   C21  SING  N  N  34  
RUX  C21  C22  DOUB  Y  N  35  
RUX  C21  C27  SING  Y  N  36  
RUX  C22  O2   SING  N  N  37  
RUX  C22  C24  SING  Y  N  38  
RUX  O2   C23  SING  N  N  39  
RUX  C24  C25  DOUB  Y  N  40  
RUX  C25  C26  SING  Y  N  41  
RUX  C26  C27  DOUB  Y  N  42  
RUX  C27  O3   SING  N  N  43  
RUX  O3   C28  SING  N  N  44  
RUX  N2   H1   SING  N  N  45  
RUX  N2   H2   SING  N  N  46  
RUX  C7   H3   SING  N  N  47  
RUX  C4   H4   SING  N  N  48  
RUX  C12  H5   SING  N  N  49  
RUX  C11  H6   SING  N  N  50  
RUX  C10  H7   SING  N  N  51  
RUX  C9   H8   SING  N  N  52  
RUX  C14  H12  SING  N  N  53  
RUX  C14  H13  SING  N  N  54  
RUX  C14  H14  SING  N  N  55  
RUX  C17  H15  SING  N  N  56  
RUX  C18  H16  SING  N  N  57  
RUX  C19  H17  SING  N  N  58  
RUX  C20  H18  SING  N  N  59  
RUX  C23  H19  SING  N  N  60  
RUX  C23  H20  SING  N  N  61  
RUX  C23  H21  SING  N  N  62  
RUX  C24  H22  SING  N  N  63  
RUX  C25  H23  SING  N  N  64  
RUX  C26  H24  SING  N  N  65  
RUX  C28  H25  SING  N  N  66  
RUX  C28  H26  SING  N  N  67  
RUX  C28  H27  SING  N  N  68  
#   #
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
RUX  SMILES            ACDLabs               12.01  "O=C(Oc1c(OC)cccc1OC)C2(C=CC=C2)[Ru]5([C-]#[O+])n6c(c4cc3c(nc(nc3cc45)C)N)cccc6"  
RUX  InChI             InChI                 1.03   "InChI=1S/C14H11N4.C14H13O4.CO.Ru/c1-9-17-13-6-5-10(8-11(13)14(15)18-9)12-4-2-3-7-16-12;1-16-11-8-5-9-12(17-2)13(11)18-14(15)10-6-3-4-7-10;1-2;/h2-4,6-8H,1H3,(H2,15,17,18);3-9H,1-2H3;;"  
RUX  InChIKey          InChI                 1.03   AOUPQUZYXKBCEC-UHFFFAOYSA-N  
RUX  SMILES_CANONICAL  CACTVS                3.385  "COc1cccc(OC)c1OC(=O)C2([Ru]3(|[C-]#[O+])|n4ccccc4c5cc6c(N)nc(C)nc6cc35)C=CC=C2"  
RUX  SMILES            CACTVS                3.385  "COc1cccc(OC)c1OC(=O)C2([Ru]3(|[C-]#[O+])|n4ccccc4c5cc6c(N)nc(C)nc6cc35)C=CC=C2"  
RUX  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.6  "Cc1nc2cc3c(cc2c(n1)N)C4=CC=CC=[N]4[Ru]3([C-]#[O+])C5(C=CC=C5)C(=O)Oc6c(cccc6OC)OC"  
RUX  SMILES            "OpenEye OEToolkits"  1.7.6  "Cc1nc2cc3c(cc2c(n1)N)C4=CC=CC=[N]4[Ru]3([C-]#[O+])C5(C=CC=C5)C(=O)Oc6c(cccc6OC)OC"  
#
_pdbx_chem_comp_identifier.comp_id          RUX
_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       "[4-amino-2-methyl-6-(pyridin-2-yl-kappaN)quinazolin-7-yl-kappaC~7~](carbonyl){1-[(2,6-dimethoxyphenoxy)carbonyl]cyclopenta-2,4-dien-1-yl}ruthenium"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
RUX  "Create component"      2013-09-19  PDBJ  
RUX  "Modify formal charge"  2013-10-22  PDBJ  
RUX  "Modify value order"    2013-10-22  PDBJ  
RUX  "Modify formula"        2013-10-22  PDBJ  
RUX  "Initial release"       2014-02-12  RCSB  
##
