data_KYS
# 
_chem_comp.id                                    KYS 
_chem_comp.name                                  N-(4-{[(2-AMINOETHYL)AMINO]SULFONYL}PHENYL)-5-[(3AS,4S,6AR)-2-OXOHEXAHYDRO-1H-THIENO[3,4-D]IMIDAZOL-4-YL]PENTANAMIDE-(1,2,3,4,5,6-ETA)-BENZENE-CHLORO-RUTHENIUM(III) 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H31 Cl N5 O4 Ru S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-07-09 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        654.187 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     KYS 
_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        ? 
_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 
KYS O56  O56  O  0 1 N N N 14.294 29.446 -8.237  14.294 29.446 -8.237  O56  KYS 1  
KYS C54  C54  C  0 1 N N N 15.490 29.370 -8.501  15.490 29.370 -8.501  C54  KYS 2  
KYS N55  N55  N  0 1 N N N 16.488 29.512 -7.630  16.488 29.512 -7.630  N55  KYS 3  
KYS C50  C50  C  0 1 N N R 17.796 29.368 -8.222  17.796 29.368 -8.222  C50  KYS 4  
KYS C51  C51  C  0 1 N N N 18.542 28.150 -7.694  18.542 28.150 -7.694  C51  KYS 5  
KYS S52  S52  S  0 1 N N N 17.947 26.757 -8.615  17.947 26.757 -8.615  S52  KYS 6  
KYS N53  N53  N  0 1 N N N 16.031 29.156 -9.707  16.031 29.156 -9.707  N53  KYS 7  
KYS C49  C49  C  0 1 N N S 17.483 29.119 -9.698  17.483 29.119 -9.698  C49  KYS 8  
KYS C48  C48  C  0 1 N N S 18.092 27.763 -10.076 18.092 27.763 -10.076 C48  KYS 9  
KYS C47  C47  C  0 1 N N N 17.454 27.100 -11.303 17.454 27.100 -11.303 C47  KYS 10 
KYS C46  C46  C  0 1 N N N 18.322 26.015 -11.937 18.322 26.015 -11.937 C46  KYS 11 
KYS C45  C45  C  0 1 N N N 17.691 25.364 -13.170 17.691 25.364 -13.170 C45  KYS 12 
KYS C40  C40  C  0 1 N N N 18.612 24.306 -13.798 18.612 24.306 -13.798 C40  KYS 13 
KYS C39  C39  C  0 1 N N N 19.889 24.919 -14.347 19.889 24.919 -14.347 C39  KYS 14 
KYS O41  O41  O  0 1 N N N 19.777 25.932 -15.038 19.777 25.932 -15.038 O41  KYS 15 
KYS N19  N19  N  0 1 N N N 21.075 24.376 -14.027 21.075 24.376 -14.027 N19  KYS 16 
KYS C21  C21  C  0 1 Y N N 22.228 24.961 -14.449 22.228 24.961 -14.449 C21  KYS 17 
KYS C22  C22  C  0 1 Y N N 22.424 26.194 -14.204 22.424 26.194 -14.204 C22  KYS 18 
KYS C23  C23  C  0 1 Y N N 23.536 26.869 -14.590 23.536 26.869 -14.590 C23  KYS 19 
KYS C20  C20  C  0 1 Y N N 23.197 24.305 -15.118 23.197 24.305 -15.118 C20  KYS 20 
KYS C24  C24  C  0 1 Y N N 24.312 24.970 -15.502 24.312 24.970 -15.502 C24  KYS 21 
KYS C33  C33  C  0 1 Y N N 24.477 26.293 -15.214 24.477 26.293 -15.214 C33  KYS 22 
KYS S30  S30  S  0 1 N N N 25.766 27.123 -15.688 25.766 27.123 -15.688 S30  KYS 23 
KYS O31  O31  O  0 1 N N N 26.134 28.170 -14.712 26.134 28.170 -14.712 O31  KYS 24 
KYS O32  O32  O  0 1 N N N 26.898 26.189 -15.883 26.898 26.189 -15.883 O32  KYS 25 
KYS N26  N26  N  0 1 N N N 25.295 27.879 -17.074 25.295 27.879 -17.074 N26  KYS 26 
KYS RU1  RU1  RU 0 0 N N N 26.644 29.231 -18.100 26.644 29.231 -18.100 RU1  KYS 27 
KYS CL2  CL2  CL 0 0 N N N 28.477 28.023 -17.394 28.477 28.023 -17.394 CL2  KYS 28 
KYS C6   C6   C  0 1 N N N 25.766 31.011 -17.217 25.766 31.011 -17.217 C6   KYS 29 
KYS C7   C7   C  0 1 N N N 27.150 31.098 -17.108 27.150 31.098 -17.108 C7   KYS 30 
KYS C8   C8   C  0 1 N N N 27.961 30.959 -18.232 27.961 30.959 -18.232 C8   KYS 31 
KYS C9   C9   C  0 1 N N N 27.396 30.733 -19.477 27.396 30.733 -19.477 C9   KYS 32 
KYS C10  C10  C  0 1 N N N 25.917 30.635 -19.595 25.917 30.635 -19.595 C10  KYS 33 
KYS C5   C5   C  0 1 N N N 25.152 30.774 -18.445 25.152 30.774 -18.445 C5   KYS 34 
KYS C28  C28  C  0 1 N N N 24.792 26.852 -18.029 24.792 26.852 -18.029 C28  KYS 35 
KYS C29  C29  C  0 1 N N N 25.142 27.184 -19.491 25.142 27.184 -19.491 C29  KYS 36 
KYS N27  N27  N  0 1 N N N 26.530 27.645 -19.508 26.530 27.645 -19.508 N27  KYS 37 
KYS HN55 HN55 H  0 0 N N N 16.344 29.700 -6.658  16.344 29.700 -6.659  HN55 KYS 38 
KYS H50  H50  H  0 1 N N N 18.427 30.244 -8.011  18.427 30.244 -8.011  H50  KYS 39 
KYS H511 1H51 H  0 0 N N N 19.626 28.271 -7.837  19.626 28.271 -7.837  H511 KYS 40 
KYS H512 2H51 H  0 0 N N N 18.369 28.016 -6.616  18.369 28.016 -6.616  H512 KYS 41 
KYS HN53 HN53 H  0 0 N N N 15.486 29.033 -10.537 15.486 29.033 -10.536 HN53 KYS 42 
KYS H49  H49  H  0 1 N N N 17.891 29.833 -10.429 17.891 29.833 -10.429 H49  KYS 43 
KYS H48  H48  H  0 1 N N N 19.138 27.896 -10.389 19.138 27.896 -10.389 H48  KYS 44 
KYS H471 1H47 H  0 0 N N N 16.507 26.638 -10.987 16.507 26.638 -10.987 H471 KYS 45 
KYS H472 2H47 H  0 0 N N N 17.315 27.886 -12.060 17.315 27.886 -12.060 H472 KYS 46 
KYS H461 1H46 H  0 0 N N N 19.274 26.474 -12.243 19.274 26.474 -12.243 H461 KYS 47 
KYS H462 2H46 H  0 0 N N N 18.452 25.224 -11.184 18.452 25.224 -11.184 H462 KYS 48 
KYS H451 1H45 H  0 0 N N N 16.751 24.878 -12.869 16.751 24.878 -12.869 H451 KYS 49 
KYS H452 2H45 H  0 0 N N N 17.515 26.151 -13.919 17.515 26.151 -13.919 H452 KYS 50 
KYS H401 1H40 H  0 0 N N N 18.879 23.569 -13.026 18.879 23.569 -13.026 H401 KYS 51 
KYS H402 2H40 H  0 0 N N N 18.072 23.835 -14.633 18.072 23.835 -14.633 H402 KYS 52 
KYS HN19 HN19 H  0 0 N N N 21.110 23.541 -13.478 21.110 23.541 -13.478 HN19 KYS 53 
KYS H22  H22  H  0 1 N N N 21.663 26.733 -13.659 21.663 26.733 -13.659 H22  KYS 54 
KYS H23  H23  H  0 1 N N N 23.621 27.921 -14.360 23.621 27.921 -14.360 H23  KYS 55 
KYS H20  H20  H  0 1 N N N 23.085 23.255 -15.346 23.085 23.255 -15.346 H20  KYS 56 
KYS H24  H24  H  0 1 N N N 25.083 24.444 -16.045 25.083 24.444 -16.045 H24  KYS 57 
KYS H6   H6   H  0 1 N N N 25.180 31.577 -16.478 25.180 31.577 -16.478 H6   KYS 58 
KYS H7   H7   H  0 1 N N N 27.543 31.720 -16.291 27.543 31.720 -16.291 H7   KYS 59 
KYS H8   H8   H  0 1 N N N 28.930 31.480 -18.213 28.930 31.480 -18.213 H8   KYS 60 
KYS H9   H9   H  0 1 N N N 27.958 31.091 -20.352 27.958 31.091 -20.352 H9   KYS 61 
KYS H10  H10  H  0 1 N N N 25.452 30.922 -20.550 25.451 30.922 -20.549 H10  KYS 62 
KYS H5   H5   H  0 1 N N N 24.131 31.163 -18.574 24.131 31.163 -18.574 H5   KYS 63 
KYS H281 1H28 H  0 0 N N N 25.249 25.885 -17.773 25.249 25.885 -17.773 H281 KYS 64 
KYS H282 2H28 H  0 0 N N N 23.696 26.823 -17.944 23.696 26.823 -17.944 H282 KYS 65 
KYS H291 1H29 H  0 0 N N N 25.030 26.290 -20.122 25.030 26.290 -20.122 H291 KYS 66 
KYS H292 2H29 H  0 0 N N N 24.469 27.959 -19.887 24.469 27.959 -19.887 H292 KYS 67 
KYS HN27 HN27 H  0 0 N N N 26.783 27.966 -20.421 26.783 27.966 -20.421 HN27 KYS 68 
# 
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 
KYS O56 C54  DOUB N N 1  
KYS C54 N53  SING N N 2  
KYS C54 N55  SING N N 3  
KYS N55 C50  SING N N 4  
KYS N55 HN55 SING N N 5  
KYS C50 C49  SING N N 6  
KYS C50 C51  SING N N 7  
KYS C50 H50  SING N N 8  
KYS C51 S52  SING N N 9  
KYS C51 H511 SING N N 10 
KYS C51 H512 SING N N 11 
KYS S52 C48  SING N N 12 
KYS N53 C49  SING N N 13 
KYS N53 HN53 SING N N 14 
KYS C49 C48  SING N N 15 
KYS C49 H49  SING N N 16 
KYS C48 C47  SING N N 17 
KYS C48 H48  SING N N 18 
KYS C47 C46  SING N N 19 
KYS C47 H471 SING N N 20 
KYS C47 H472 SING N N 21 
KYS C46 C45  SING N N 22 
KYS C46 H461 SING N N 23 
KYS C46 H462 SING N N 24 
KYS C45 C40  SING N N 25 
KYS C45 H451 SING N N 26 
KYS C45 H452 SING N N 27 
KYS C40 C39  SING N N 28 
KYS C40 H401 SING N N 29 
KYS C40 H402 SING N N 30 
KYS C39 O41  DOUB N N 31 
KYS C39 N19  SING N N 32 
KYS N19 C21  SING N N 33 
KYS N19 HN19 SING N N 34 
KYS C21 C20  DOUB Y N 35 
KYS C21 C22  SING Y N 36 
KYS C22 C23  DOUB Y N 37 
KYS C22 H22  SING N N 38 
KYS C23 C33  SING Y N 39 
KYS C23 H23  SING N N 40 
KYS C20 C24  SING Y N 41 
KYS C20 H20  SING N N 42 
KYS C24 C33  DOUB Y N 43 
KYS C24 H24  SING N N 44 
KYS C33 S30  SING N N 45 
KYS S30 N26  SING N N 46 
KYS S30 O32  DOUB N N 47 
KYS S30 O31  DOUB N N 48 
KYS N26 RU1  SING N N 49 
KYS N26 C28  SING N N 50 
KYS RU1 C10  SING N N 51 
KYS RU1 N27  SING N N 52 
KYS RU1 C9   SING N N 53 
KYS RU1 C5   SING N N 54 
KYS RU1 C8   SING N N 55 
KYS RU1 CL2  SING N N 56 
KYS RU1 C6   SING N N 57 
KYS RU1 C7   SING N N 58 
KYS C6  C5   SING N N 59 
KYS C6  C7   DOUB N N 60 
KYS C6  H6   SING N N 61 
KYS C7  C8   SING N N 62 
KYS C7  H7   SING N N 63 
KYS C8  C9   DOUB N N 64 
KYS C8  H8   SING N N 65 
KYS C9  C10  SING N N 66 
KYS C9  H9   SING N N 67 
KYS C10 C5   DOUB N N 68 
KYS C10 H10  SING N N 69 
KYS C5  H5   SING N N 70 
KYS C28 C29  SING N N 71 
KYS C28 H281 SING N N 72 
KYS C28 H282 SING N N 73 
KYS C29 N27  SING N N 74 
KYS C29 H291 SING N N 75 
KYS C29 H292 SING N N 76 
KYS N27 HN27 SING N N 77 
# 
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 
KYS InChI            InChI                1.02b 
;InChI=1/C18H25N5O4S2.C6H6.ClH.Ru/c19-9-10-20-29(26,27)13-7-5-12(6-8-13)21-16(24)4-2-1-3-15-17-14(11-28-15)22-18(25)23-17;1-2-4-6-5-3-1;;/h5-8,14-15,17,19H,1-4,9-11H2,(H,21,24)(H2,22,23,25);1-6H;1H;/q-2;;;+3/p-1/t14-,15-,17-;;;/m0.../s1/fC18H25N5O4S2.C6H6.Cl.Ru/h21-23H;;1h;/qm;;-1;m/rC24H31ClN5O4RuS2/c25-35(18-19(35)21(35)23(35)22(35)20(18)35)26-9-10-30(35)37(33,34)13-7-5-12(6-8-13)27-16(31)4-2-1-3-15-17-14(11-36-15)28-24(32)29-17/h5-8,14-15,17-23,26H,1-4,9-11H2,(H,27,31)(H2,28,29,32)/t14-,15-,17-/m0/s1/f/h27-29H
;
KYS InChIKey         InChI                1.02b SBEKQEIQNPKQAM-GORHKLNLDC 
KYS SMILES_CANONICAL CACTVS               3.341 Cl[Ru]1|2|3|4|5|6(NCCN1[S](=O)(=O)c7ccc(NC(=O)CCCC[C@@H]8SC[C@@H]9NC(=O)N[C@H]89)cc7)|C%10=C|2C|3=C|4C|5=C|6%10 
KYS SMILES           CACTVS               3.341 Cl[Ru]1|2|3|4|5|6(NCCN1[S](=O)(=O)c7ccc(NC(=O)CCCC[CH]8SC[CH]9NC(=O)N[CH]89)cc7)|C%10=C|2C|3=C|4C|5=C|6%10 
KYS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(ccc1NC(=O)CCCC[C@H]2[C@@H]3[C@H](CS2)NC(=O)N3)S(=O)(=O)[N@@]4CCN[Ru]456789([CH]1=[CH]5[CH]6=[CH]7[CH]8=[CH]91)Cl 
KYS SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(ccc1NC(=O)CCCCC2C3C(CS2)NC(=O)N3)S(=O)(=O)N4CCN[Ru]456789([CH]1=[CH]5[CH]6=[CH]7[CH]8=[CH]91)Cl 
# 
