data_JM1
# 
_chem_comp.id                                    JM1 
_chem_comp.name                                  "FLOURINATED PYRIDOCARBAZOLE CYCLOPENTADIENYL RU(CO) COMPLEX" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H12 F N3 O3 Ru" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2007-01-17 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   Y 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        498.428 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     JM1 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   Y 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
JM1 F29  F29  F  0 1 N N N -23.885 -38.540 -4.637 ? ? ? F29  JM1 1  
JM1 C20  C20  C  0 1 Y N N -23.500 -37.419 -3.808 ? ? ? C20  JM1 2  
JM1 C21  C21  C  0 1 Y N N -23.573 -37.581 -2.418 ? ? ? C21  JM1 3  
JM1 C29  C29  C  0 1 Y N N -23.219 -36.478 -1.658 ? ? ? C29  JM1 4  
JM1 C4   C4   C  0 1 Y N N -23.224 -36.419 -0.247 ? ? ? C4   JM1 5  
JM1 C8   C8   C  0 1 N N N -23.567 -37.404 0.702  ? ? ? C8   JM1 6  
JM1 O9   O9   O  0 1 N N N -24.016 -38.526 0.454  ? ? ? O9   JM1 7  
JM1 N7   N7   N  0 1 N N N -23.493 -36.891 1.978  ? ? ? N7   JM1 8  
JM1 C5   C5   C  0 1 N N N -23.101 -35.583 1.796  ? ? ? C5   JM1 9  
JM1 O6   O6   O  0 1 N N N -22.952 -34.842 2.706  ? ? ? O6   JM1 10 
JM1 C19  C19  C  0 1 Y N N -23.120 -36.270 -4.470 ? ? ? C19  JM1 11 
JM1 N18  N18  N  0 1 Y N N -22.794 -35.193 -3.729 ? ? ? N18  JM1 12 
JM1 RU12 RU12 RU 0 0 N N N -22.271 -33.329 -4.391 ? ? ? RU12 JM1 13 
JM1 C11  C11  C  0 1 N N N -20.331 -33.659 -4.659 ? ? ? C11  JM1 14 
JM1 O10  O10  O  1 1 N N N -19.298 -33.949 -4.778 ? ? ? O10  JM1 15 
JM1 C17  C17  C  0 1 N N N -23.816 -31.855 -4.680 ? ? ? C17  JM1 16 
JM1 C16  C16  C  0 1 N N N -24.097 -32.968 -5.472 ? ? ? C16  JM1 17 
JM1 C15  C15  C  0 1 N N N -23.054 -33.159 -6.387 ? ? ? C15  JM1 18 
JM1 C14  C14  C  0 1 N N N -22.131 -32.158 -6.162 ? ? ? C14  JM1 19 
JM1 C13  C13  C  0 1 N N N -22.576 -31.361 -5.106 ? ? ? C13  JM1 20 
JM1 N22  N22  N  0 1 N N N -22.141 -33.096 -2.338 ? ? ? N22  JM1 21 
JM1 C31  C31  C  0 1 Y N N -22.534 -34.203 -1.635 ? ? ? C31  JM1 22 
JM1 C12  C12  C  0 1 Y N N -22.860 -35.332 -2.347 ? ? ? C12  JM1 23 
JM1 C30  C30  C  0 1 Y N N -22.484 -34.078 -0.251 ? ? ? C30  JM1 24 
JM1 C3   C3   C  0 1 Y N N -22.876 -35.253 0.449  ? ? ? C3   JM1 25 
JM1 C24  C24  C  0 1 Y N N -22.081 -32.748 -0.018 ? ? ? C24  JM1 26 
JM1 C23  C23  C  0 1 Y N N -21.895 -32.153 -1.294 ? ? ? C23  JM1 27 
JM1 C28  C28  C  0 1 Y N N -21.468 -30.838 -1.419 ? ? ? C28  JM1 28 
JM1 C27  C27  C  0 1 Y N N -21.265 -30.137 -0.246 ? ? ? C27  JM1 29 
JM1 C26  C26  C  0 1 Y N N -21.394 -30.682 1.031  ? ? ? C26  JM1 30 
JM1 C25  C25  C  0 1 Y N N -21.835 -32.005 1.160  ? ? ? C25  JM1 31 
JM1 H21  H21  H  0 1 N N N -23.887 -38.510 -1.966 ? ? ? H21  JM1 32 
JM1 HN7  HN7  H  0 1 N N N -23.681 -37.361 2.840  ? ? ? HN7  JM1 33 
JM1 H19  H19  H  0 1 N N N -23.085 -36.235 -5.549 ? ? ? H19  JM1 34 
JM1 H17  H17  H  0 1 N N N -24.608 -31.216 -4.263 ? ? ? H17  JM1 35 
JM1 H16  H16  H  0 1 N N N -25.132 -33.253 -5.712 ? ? ? H16  JM1 36 
JM1 H15  H15  H  0 1 N N N -23.218 -33.604 -7.379 ? ? ? H15  JM1 37 
JM1 H14  H14  H  0 1 N N N -21.524 -31.752 -6.984 ? ? ? H14  JM1 38 
JM1 H13  H13  H  0 1 N N N -22.332 -30.290 -5.040 ? ? ? H13  JM1 39 
JM1 H28  H28  H  0 1 N N N -21.303 -30.385 -2.386 ? ? ? H28  JM1 40 
JM1 H27  H27  H  0 1 N N N -20.988 -29.096 -0.323 ? ? ? H27  JM1 41 
JM1 H26  H26  H  0 1 N N N -21.158 -30.094 1.906  ? ? ? H26  JM1 42 
JM1 H25  H25  H  0 1 N N N -21.983 -32.447 2.134  ? ? ? H25  JM1 43 
# 
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 
JM1 F29  C20  SING N N 1  
JM1 C20  C19  DOUB N N 2  
JM1 C20  C21  SING N N 3  
JM1 C21  C29  DOUB N N 4  
JM1 C21  H21  SING N N 5  
JM1 C29  C12  SING Y N 6  
JM1 C29  C4   SING Y N 7  
JM1 C4   C3   DOUB Y N 8  
JM1 C4   C8   SING N N 9  
JM1 C8   O9   DOUB N N 10 
JM1 C8   N7   SING N N 11 
JM1 N7   C5   SING N N 12 
JM1 N7   HN7  SING N N 13 
JM1 C5   C3   SING N N 14 
JM1 C5   O6   DOUB N N 15 
JM1 C19  N18  SING N N 16 
JM1 C19  H19  SING N N 17 
JM1 N18  RU12 SING N N 18 
JM1 N18  C12  DOUB N N 19 
JM1 RU12 C15  SING N N 20 
JM1 RU12 C14  SING N N 21 
JM1 RU12 C16  SING N N 22 
JM1 RU12 C13  SING N N 23 
JM1 RU12 C17  SING N N 24 
JM1 RU12 C11  SING N N 25 
JM1 RU12 N22  SING N N 26 
JM1 C11  O10  TRIP N N 27 
JM1 C17  C16  SING N N 28 
JM1 C17  C13  SING N N 29 
JM1 C17  H17  SING N N 30 
JM1 C16  C15  SING N N 31 
JM1 C16  H16  SING N N 32 
JM1 C15  C14  SING N N 33 
JM1 C15  H15  SING N N 34 
JM1 C14  C13  SING N N 35 
JM1 C14  H14  SING N N 36 
JM1 C13  H13  SING N N 37 
JM1 N22  C31  SING Y N 38 
JM1 N22  C23  SING Y N 39 
JM1 C31  C12  SING Y N 40 
JM1 C31  C30  DOUB Y N 41 
JM1 C30  C24  SING Y N 42 
JM1 C30  C3   SING Y N 43 
JM1 C24  C23  SING Y N 44 
JM1 C24  C25  DOUB Y N 45 
JM1 C23  C28  DOUB Y N 46 
JM1 C28  C27  SING Y N 47 
JM1 C28  H28  SING N N 48 
JM1 C27  C26  DOUB Y N 49 
JM1 C27  H27  SING N N 50 
JM1 C26  C25  SING Y N 51 
JM1 C26  H26  SING N N 52 
JM1 C25  H25  SING N N 53 
# 
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 
JM1 InChI            InChI                1.02b 
;InChI=1/C17H8FN3O2.C5H5.CO.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;1-2-4-5-3-1;1-2;/h1-6H,(H2,19,20,21,22,23);1-5H;;/q;;2*+1/p-1/fC17H7FN3O2.C5H5.CO.Ru/h21H;;;/q-1;;2m/rC23H11FN3O3Ru/c24-8-5-10-13-14(23(30)25-22(13)29)12-9-3-1-2-4-11(9)27-16(12)15(10)26(6-8)31(27,7-28)17-18(31)20(31)21(31)19(17)31/h1-6,17-21H/p+1/t17-,18+,19-,20+,21-/fC23H12FN3O3Ru/h25H/q+1
;
JM1 InChIKey         InChI                1.02b IGUXRLCWWSQJKI-GQABUAIVDG 
JM1 SMILES_CANONICAL CACTVS               3.341 Fc1cn2|[Ru]|3|4|5|6(|[CH]7[CH]|3[CH]|4[CH]|5[CH]|67)(C#[O+])n8c9ccccc9c%10c8c2c(c1)c%11C(=O)NC(=O)c%10%11 
JM1 SMILES           CACTVS               3.341 Fc1cn2|[Ru]|3|4|5|6(|[CH]7[CH]|3[CH]|4[CH]|5[CH]|67)(C#[O+])n8c9ccccc9c%10c8c2c(c1)c%11C(=O)NC(=O)c%10%11 
JM1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)c3c4n2[Ru]5678(C9C5C6C7C89)([N]1=C4C(=CC(=C1)F)C1=C3C(=O)NC1=O)C#[O+] 
JM1 SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)c3c4n2[Ru]5678(C9C5C6C7C89)([N]1=C4C(=CC(=C1)F)C1=C3C(=O)NC1=O)C#[O+] 
# 
