data_AG1
# 
_chem_comp.id                                    AG1 
_chem_comp.name                                  "RUTHENIUM PYRIDOCARBAZOLE" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             ? 
_chem_comp.formula                               "C27 H17 F N4 O7 Ru" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    2 
_chem_comp.pdbx_initial_date                     2008-09-08 
_chem_comp.pdbx_modified_date                    2008-12-05 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        629.515 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     AG1 
_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        2JLD 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
AG1 C26  C26  C  0 1 Y N N 42.032 82.419 36.209 4.464  3.434  0.372  C26  AG1 1  
AG1 C25  C25  C  0 1 Y N N 42.356 83.106 34.999 3.262  4.130  0.445  C25  AG1 2  
AG1 C24  C24  C  0 1 Y N N 43.164 82.491 33.992 2.061  3.458  0.422  C24  AG1 3  
AG1 C23  C23  C  0 1 Y N N 43.633 81.182 34.183 2.025  2.068  0.323  C23  AG1 4  
AG1 C28  C28  C  0 1 Y N N 43.272 80.522 35.371 3.250  1.362  0.247  C28  AG1 5  
AG1 C27  C27  C  0 1 Y N N 42.497 81.108 36.379 4.457  2.056  0.267  C27  AG1 6  
AG1 C22  C22  C  0 1 Y N N 44.497 79.290 34.060 1.523  -0.108 0.175  C22  AG1 7  
AG1 C29  C29  C  0 1 Y N N 43.869 79.217 35.278 2.911  -0.067 0.148  C29  AG1 8  
AG1 C40  C40  C  0 1 Y N N 45.225 78.278 33.524 0.779  -1.266 0.104  C40  AG1 9  
AG1 C34  C34  C  0 1 Y N N 45.372 77.076 34.243 1.466  -2.506 -0.003 C34  AG1 10 
AG1 C33  C33  C  0 1 Y N N 44.716 76.975 35.497 2.879  -2.494 -0.034 C33  AG1 11 
AG1 C30  C30  C  0 1 Y N N 43.972 78.045 36.025 3.596  -1.289 0.040  C30  AG1 12 
AG1 C31  C31  C  0 1 N N N 43.496 77.659 37.290 5.025  -1.660 -0.021 C31  AG1 13 
AG1 C38  C38  C  0 1 Y N N 46.504 77.601 31.718 -1.279 -2.331 0.069  C38  AG1 14 
AG1 C37  C37  C  0 1 Y N N 46.690 76.359 32.386 -0.663 -3.588 -0.038 C37  AG1 15 
AG1 C36  C36  C  0 1 Y N N 46.142 76.074 33.636 0.704  -3.680 -0.073 C36  AG1 16 
AG1 C32  C32  C  0 1 N N N 44.682 75.975 36.488 3.894  -3.559 -0.138 C32  AG1 17 
AG1 F5   F5   F  0 1 N N N 47.423 75.382 31.790 -1.417 -4.707 -0.105 F5   AG1 18 
AG1 N21  N21  N  1 1 Y N N 45.736 78.552 32.283 -0.573 -1.262 0.134  N21  AG1 19 
AG1 N19  N19  N  0 1 Y N N 44.318 80.385 33.437 1.008  1.168  0.280  N19  AG1 20 
AG1 N20  N20  N  0 1 N N N 43.941 76.397 37.573 5.115  -2.998 -0.124 N20  AG1 21 
AG1 O2   O2   O  0 1 N N N 41.278 83.001 37.188 5.644  4.108  0.398  O2   AG1 22 
AG1 O1   O1   O  0 1 N N N 45.207 74.884 36.466 3.664  -4.749 -0.222 O1   AG1 23 
AG1 O41  O41  O  0 1 N N N 42.774 78.264 38.056 5.960  -0.887 0.016  O41  AG1 24 
AG1 RU   RU   RU 0 0 N N S 45.278 80.437 31.610 -0.882 0.666  0.284  RU   AG1 25 
AG1 C12  C12  C  0 1 N N N 43.711 79.889 30.520 -1.781 1.149  1.992  C12  AG1 26 
AG1 O13  O13  O  1 1 N N N 42.842 79.567 29.952 -2.234 1.393  2.854  O13  AG1 27 
AG1 C18  C18  C  0 1 N N N 46.628 82.146 31.855 -1.946 2.787  -0.932 C18  AG1 28 
AG1 C14  C14  C  0 1 N N N 45.787 82.358 30.760 -1.727 1.299  -1.090 C14  AG1 29 
AG1 C15  C15  C  0 1 N N N 46.079 81.383 29.792 -0.885 1.156  -2.338 C15  AG1 30 
AG1 C16  C16  C  0 1 N N N 47.092 80.573 30.280 -0.670 2.382  -2.800 C16  AG1 31 
AG1 C17  C17  C  0 1 N N N 47.427 81.046 31.551 -1.322 3.377  -1.945 C17  AG1 32 
AG1 C3   C3   C  0 1 N N N 44.780 83.426 30.602 -3.047 0.592  -1.263 C3   AG1 33 
AG1 C10  C10  C  0 1 N N N 41.685 83.764 28.226 -4.712 -1.952 -0.294 C10  AG1 34 
AG1 C6   C6   C  0 1 N N S 43.013 84.267 28.826 -5.043 -0.459 -0.342 C6   AG1 35 
AG1 C7   C7   C  0 1 N N N 42.845 85.431 29.820 -5.995 -0.119 0.776  C7   AG1 36 
AG1 N4   N4   N  0 1 N N N 44.037 83.364 29.412 -3.811 0.319  -0.187 N4   AG1 37 
AG1 O9   O9   O  0 1 N N N 44.645 84.204 31.542 -3.421 0.268  -2.371 O9   AG1 38 
AG1 O8   O8   O  0 1 N N N 42.100 85.155 30.927 -7.311 -0.343 0.628  O8   AG1 39 
AG1 O11  O11  O  0 1 N N N 43.387 86.506 29.634 -5.575 0.355  1.804  O11  AG1 40 
AG1 H20  H20  H  0 1 N N N 43.763 75.878 38.409 5.949  -3.490 -0.182 H20  AG1 41 
AG1 H27  H27  H  0 1 N N N 42.260 80.556 37.277 5.390  1.516  0.211  H27  AG1 42 
AG1 H24  H24  H  0 1 N N N 43.412 83.031 33.090 1.137  4.014  0.480  H24  AG1 43 
AG1 H25  H25  H  0 1 N N N 41.984 84.108 34.842 3.271  5.207  0.522  H25  AG1 44 
AG1 H2   H2   H  0 1 N N N 41.812 83.136 37.962 6.002  4.240  1.287  H2   AG1 45 
AG1 H36  H36  H  0 1 N N N 46.304 75.121 34.117 1.187  -4.643 -0.155 H36  AG1 46 
AG1 H38  H38  H  0 1 N N N 46.976 77.780 30.763 -2.357 -2.264 0.097  H38  AG1 47 
AG1 H151 H151 H  0 0 N N N 45.596 81.282 28.831 -0.524 0.234  -2.768 H151 AG1 48 
AG1 H16  H16  H  0 1 N N N 47.540 79.732 29.772 -0.097 2.613  -3.685 H16  AG1 49 
AG1 H171 H171 H  0 0 N N N 48.185 80.626 32.195 -1.294 4.444  -2.112 H171 AG1 50 
AG1 H18  H18  H  0 1 N N N 46.654 82.726 32.766 -2.506 3.276  -0.148 H18  AG1 51 
AG1 H4   H4   H  0 1 N N N 44.235 82.559 28.853 -3.546 0.638  0.690  H4   AG1 52 
AG1 H6   H6   H  0 1 N N N 43.436 84.535 27.847 -5.506 -0.220 -1.299 H6   AG1 53 
AG1 H101 H101 H  0 0 N N N 40.942 83.644 29.028 -5.629 -2.531 -0.410 H101 AG1 54 
AG1 H102 H102 H  0 0 N N N 41.316 84.493 27.490 -4.024 -2.197 -1.103 H102 AG1 55 
AG1 H103 H103 H  0 0 N N N 41.850 82.795 27.732 -4.249 -2.191 0.663  H103 AG1 56 
AG1 H8   H8   H  0 1 N N N 42.083 85.916 31.496 -7.882 -0.110 1.372  H8   AG1 57 
# 
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 
AG1 O41 C31  DOUB Y N 1  
AG1 C31 C30  SING N N 2  
AG1 C31 N20  SING Y N 3  
AG1 C30 C29  SING N N 4  
AG1 C30 C33  DOUB N N 5  
AG1 C29 C28  SING Y N 6  
AG1 C29 C22  DOUB Y N 7  
AG1 C28 C23  SING Y N 8  
AG1 C28 C27  DOUB Y N 9  
AG1 C23 C24  DOUB Y N 10 
AG1 C23 N19  SING N N 11 
AG1 C27 C26  SING Y N 12 
AG1 C26 C25  DOUB Y N 13 
AG1 C26 O2   SING Y N 14 
AG1 C25 C24  SING Y N 15 
AG1 C33 C32  SING Y N 16 
AG1 C33 C34  SING Y N 17 
AG1 C32 N20  SING Y N 18 
AG1 C32 O1   DOUB N N 19 
AG1 C34 C40  DOUB Y N 20 
AG1 C34 C36  SING Y N 21 
AG1 C40 C22  SING Y N 22 
AG1 C40 N21  SING N N 23 
AG1 C22 N19  SING N N 24 
AG1 N19 RU   SING Y N 25 
AG1 N21 C38  DOUB N N 26 
AG1 N21 RU   SING Y N 27 
AG1 C38 C37  SING N N 28 
AG1 C37 C36  DOUB N N 29 
AG1 C37 F5   SING N N 30 
AG1 RU  C12  SING N N 31 
AG1 RU  C14  SING Y N 32 
AG1 C15 C16  DOUB N N 33 
AG1 C15 C14  SING N N 34 
AG1 C16 C17  SING N N 35 
AG1 C17 C18  DOUB N N 36 
AG1 C18 C14  SING N N 37 
AG1 C12 O13  TRIP N N 38 
AG1 C14 C3   SING N N 39 
AG1 C3  O9   DOUB N N 40 
AG1 C3  N4   SING N N 41 
AG1 N4  C6   SING N N 42 
AG1 C6  C10  SING N N 43 
AG1 C6  C7   SING N N 44 
AG1 C7  O8   SING N N 45 
AG1 C7  O11  DOUB N N 46 
AG1 N20 H20  SING N N 47 
AG1 C27 H27  SING N N 48 
AG1 C24 H24  SING N N 49 
AG1 C25 H25  SING N N 50 
AG1 O2  H2   SING N N 51 
AG1 C36 H36  SING N N 52 
AG1 C38 H38  SING N N 53 
AG1 C15 H151 SING N N 54 
AG1 C16 H16  SING N N 55 
AG1 C17 H171 SING N N 56 
AG1 C18 H18  SING N N 57 
AG1 N4  H4   SING N N 58 
AG1 C6  H6   SING N N 59 
AG1 C10 H101 SING N N 60 
AG1 C10 H102 SING N N 61 
AG1 C10 H103 SING N N 62 
AG1 O8  H8   SING N N 63 
# 
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 
AG1 SMILES           ACDLabs              10.04 O=C(O)C(NC(=O)C1(C=CC=C1)[Ru]7(C#[O+])n3c2c6c(c5c(c2c4c3ccc(O)c4)C(=O)NC5=O)cc(F)c[n+]67)C 
AG1 InChI            InChI                1.02b 
;InChI=1/C17H8FN3O3.C9H10NO3.CO.Ru/c18-6-3-9-12-13(17(24)21-16(12)23)11-8-4-7(22)1-2-10(8)20-15(11)14(9)19-5-6;1-6(9(12)13)10-8(11)7-4-2-3-5-7;1-2;/h1-5H,(H3,19,20,21,22,23,24);2-6H,1H3,(H,10,11)(H,12,13);;/q;;+1;+2/p-1/t;6-;;/m.0../s1/fC17H7FN3O3.C9H10NO3.CO.Ru/h21-22H;10,12H;;/q-1;;2m/rC27H15FN4O7Ru/c1-12(25(37)38)29-26(39)27(6-2-3-7-27)40(11-33)31-10-13(28)8-16-19-20(24(36)30-23(19)35)18-15-9-14(34)4-5-17(15)32(40)22(18)21(16)31/h2-10,12H,1H3,(H2-2,29,30,34,35,36,37,38,39)/p+2/t12-/m0/s1/fC27H17FN4O7Ru/h29-30,34,37H/q+2
;
AG1 InChIKey         InChI                1.02b JXIQPKSJUQUSLH-QWGOJENPDX 
AG1 SMILES_CANONICAL CACTVS               3.341 C[C@H](NC(=O)C1(C=CC=C1)[Ru@]2(C#[O+])n3c4ccc(O)cc4c5c3c6c(cc(F)c[n+]26)c7C(=O)NC(=O)c57)C(O)=O 
AG1 SMILES           CACTVS               3.341 C[CH](NC(=O)C1(C=CC=C1)[Ru]2(C#[O+])n3c4ccc(O)cc4c5c3c6c(cc(F)c[n+]26)c7C(=O)NC(=O)c57)C(O)=O 
AG1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@@H](C(=O)O)NC(=O)C1(C=CC=C1)[Ru@@]2(n3c4ccc(cc4c5c3c6[n+]2cc(cc6c7c5C(=O)NC7=O)F)O)C#[O+] 
AG1 SMILES           "OpenEye OEToolkits" 1.5.0 CC(C(=O)O)NC(=O)C1(C=CC=C1)[Ru]2(n3c4ccc(cc4c5c3c6[n+]2cc(cc6c7c5C(=O)NC7=O)F)O)C#[O+] 
# 
_pdbx_chem_comp_identifier.comp_id           AG1 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           ACDLabs 
_pdbx_chem_comp_identifier.program_version   10.04 
_pdbx_chem_comp_identifier.identifier        "carbonyl(1-{[(1S)-1-carboxyethyl]carbamoyl}cyclopenta-2,4-dien-1-yl)(3-fluoro-9-hydroxypyrido[2,3-a]pyrrolo[3,4-c]carbazole-5,7(6H,12H)-dionato-kappa~2~N,N')ruthenium(2+)" 
# 
