data_RD0
# 
_chem_comp.id                                    RD0 
_chem_comp.name                                  "1-[2-(piperidin-4-yl)ethyl]-5-{5-[1-(pyrrolidin-1-yl)cyclohexyl]-1,3-thiazol-2-yl}-1H-indole" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H38 N4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-12-13 
_chem_comp.pdbx_modified_date                    2018-06-01 
_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                        462.693 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     RD0 
_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        6BU7 
_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 
RD0 CAA C1  C 0 1 N N N 54.241 -26.411 10.607 -5.979 0.466  1.237  CAA RD0 1  
RD0 CAB C2  C 0 1 N N N 53.222 -26.830 11.653 -7.408 -0.078 1.290  CAB RD0 2  
RD0 CAC C3  C 0 1 N N N 52.429 -25.615 12.106 -8.203 0.461  0.099  CAC RD0 3  
RD0 CAD C4  C 0 1 N N N 51.717 -25.000 10.912 -7.535 0.016  -1.203 CAD RD0 4  
RD0 CAE C5  C 0 1 N N N 52.741 -24.587 9.867  -6.106 0.560  -1.256 CAE RD0 5  
RD0 CAF C6  C 0 1 N N N 53.522 -25.808 9.413  -5.311 0.021  -0.065 CAF RD0 6  
RD0 CAH C7  C 0 1 N N N 53.405 -27.718 7.958  -4.699 -2.015 1.122  CAH RD0 7  
RD0 CAI C8  C 0 1 N N N 52.378 -28.300 6.999  -4.235 -3.432 0.723  CAI RD0 8  
RD0 CAJ C9  C 0 1 N N N 51.277 -27.249 6.918  -4.017 -3.368 -0.802 CAJ RD0 9  
RD0 CAK C10 C 0 1 N N N 51.740 -26.126 7.834  -4.368 -1.917 -1.197 CAK RD0 10 
RD0 CAL C11 C 0 1 Y N N 54.553 -25.379 8.380  -3.904 0.557  -0.117 CAL RD0 11 
RD0 CAN C12 C 0 1 Y N N 54.279 -25.032 7.119  -3.545 1.778  -0.526 CAN RD0 12 
RD0 CAP C13 C 0 1 Y N N 56.508 -24.770 7.103  -1.474 1.095  -0.054 CAP RD0 13 
RD0 CAQ C14 C 0 1 Y N N 57.717 -24.486 6.626  -0.004 1.188  0.069  CAQ RD0 14 
RD0 CAR C15 C 0 1 Y N N 58.853 -25.001 7.234  0.650  2.360  -0.291 CAR RD0 15 
RD0 CAS C16 C 0 1 Y N N 57.863 -23.673 5.513  0.728  0.096  0.554  CAS RD0 16 
RD0 CAT C17 C 0 1 Y N N 59.148 -23.410 5.058  2.085  0.167  0.674  CAT RD0 17 
RD0 CAU C18 C 0 1 Y N N 60.205 -23.930 5.680  2.762  1.329  0.314  CAU RD0 18 
RD0 CAV C19 C 0 1 Y N N 60.061 -24.713 6.751  2.037  2.435  -0.170 CAV RD0 19 
RD0 CAW C20 C 0 1 Y N N 61.274 -25.081 7.154  3.028  3.477  -0.452 CAW RD0 20 
RD0 CAX C21 C 0 1 Y N N 62.168 -24.530 6.339  4.230  2.969  -0.140 CAX RD0 21 
RD0 CAZ C22 C 0 1 N N N 62.116 -23.042 4.329  5.192  0.829  0.762  CAZ RD0 22 
RD0 CBA C23 C 0 1 N N N 63.520 -23.556 4.005  5.638  -0.061 -0.400 CBA RD0 23 
RD0 CBB C24 C 0 1 N N N 64.433 -22.375 3.674  6.788  -0.960 0.058  CBB RD0 24 
RD0 CBC C25 C 0 1 N N N 65.475 -22.808 2.655  7.154  -1.935 -1.064 CBC RD0 25 
RD0 CBD C26 C 0 1 N N N 66.331 -21.614 2.265  8.345  -2.790 -0.623 CBD RD0 26 
RD0 CBF C27 C 0 1 N N N 64.521 -20.096 2.693  9.174  -1.006 0.794  CBF RD0 27 
RD0 CBG C28 C 0 1 N N N 63.604 -21.238 3.098  8.008  -0.098 0.395  CBG RD0 28 
RD0 NAG N1  N 0 1 N N N 52.626 -26.796 8.795  -5.278 -1.446 -0.122 NAG RD0 29 
RD0 NAO N2  N 0 1 Y N N 55.370 -24.692 6.405  -2.258 2.041  -0.485 NAO RD0 30 
RD0 NAY N3  N 0 1 Y N N 61.507 -23.820 5.431  4.091  1.689  0.323  NAY RD0 31 
RD0 NBE N4  N 0 1 N N N 65.506 -20.539 1.696  9.486  -1.919 -0.314 NBE RD0 32 
RD0 SAM S1  S 0 1 Y N N 56.190 -25.272 8.656  -2.448 -0.315 0.359  SAM RD0 33 
RD0 H1  H1  H 0 1 N N N 54.816 -27.291 10.283 -6.003 1.555  1.280  H1  RD0 34 
RD0 H2  H2  H 0 1 N N N 54.924 -25.665 11.039 -5.412 0.082  2.086  H2  RD0 35 
RD0 H3  H3  H 0 1 N N N 52.537 -27.574 11.220 -7.383 -1.167 1.248  H3  RD0 36 
RD0 H4  H4  H 0 1 N N N 53.743 -27.270 12.516 -7.883 0.239  2.218  H4  RD0 37 
RD0 H5  H5  H 0 1 N N N 53.113 -24.874 12.546 -9.221 0.073  0.137  H5  RD0 38 
RD0 H6  H6  H 0 1 N N N 51.687 -25.921 12.858 -8.227 1.550  0.142  H6  RD0 39 
RD0 H7  H7  H 0 1 N N N 51.150 -24.116 11.239 -7.511 -1.073 -1.246 H7  RD0 40 
RD0 H8  H8  H 0 1 N N N 51.027 -25.738 10.477 -8.102 0.400  -2.052 H8  RD0 41 
RD0 H9  H9  H 0 1 N N N 53.432 -23.850 10.302 -5.630 0.243  -2.184 H9  RD0 42 
RD0 H10 H10 H 0 1 N N N 52.225 -24.140 9.004  -6.130 1.649  -1.214 H10 RD0 43 
RD0 H11 H11 H 0 1 N N N 53.862 -28.510 8.569  -5.456 -2.068 1.904  H11 RD0 44 
RD0 H12 H12 H 0 1 N N N 54.191 -27.179 7.409  -3.852 -1.415 1.455  H12 RD0 45 
RD0 H13 H13 H 0 1 N N N 51.980 -29.249 7.388  -3.303 -3.682 1.229  H13 RD0 46 
RD0 H14 H14 H 0 1 N N N 52.826 -28.469 6.008  -5.005 -4.165 0.967  H14 RD0 47 
RD0 H15 H15 H 0 1 N N N 51.164 -26.885 5.886  -2.978 -3.586 -1.046 H15 RD0 48 
RD0 H16 H16 H 0 1 N N N 50.320 -27.664 7.267  -4.681 -4.069 -1.309 H16 RD0 49 
RD0 H17 H17 H 0 1 N N N 52.287 -25.359 7.267  -3.467 -1.304 -1.228 H17 RD0 50 
RD0 H18 H18 H 0 1 N N N 50.885 -25.662 8.348  -4.876 -1.898 -2.161 H18 RD0 51 
RD0 H19 H19 H 0 1 N N N 53.279 -25.025 6.711  -4.267 2.503  -0.870 H19 RD0 52 
RD0 H20 H20 H 0 1 N N N 58.758 -25.637 8.101  0.089  3.205  -0.661 H20 RD0 53 
RD0 H21 H21 H 0 1 N N N 57.001 -23.256 5.014  0.213  -0.810 0.835  H21 RD0 54 
RD0 H22 H22 H 0 1 N N N 59.292 -22.779 4.193  2.637  -0.683 1.049  H22 RD0 55 
RD0 H23 H23 H 0 1 N N N 61.495 -25.718 7.998  2.829  4.466  -0.839 H23 RD0 56 
RD0 H24 H24 H 0 1 N N N 63.240 -24.640 6.403  5.169  3.494  -0.237 H24 RD0 57 
RD0 H25 H25 H 0 1 N N N 62.180 -21.985 4.627  4.857  0.204  1.590  H25 RD0 58 
RD0 H26 H26 H 0 1 N N N 61.484 -23.132 3.433  6.029  1.447  1.088  H26 RD0 59 
RD0 H27 H27 H 0 1 N N N 63.471 -24.235 3.141  4.801  -0.680 -0.726 H27 RD0 60 
RD0 H28 H28 H 0 1 N N N 63.922 -24.097 4.874  5.973  0.563  -1.228 H28 RD0 61 
RD0 H29 H29 H 0 1 N N N 64.936 -22.034 4.591  6.483  -1.520 0.942  H29 RD0 62 
RD0 H30 H30 H 0 1 N N N 64.971 -23.205 1.761  6.302  -2.580 -1.278 H30 RD0 63 
RD0 H31 H31 H 0 1 N N N 66.114 -23.589 3.093  7.420  -1.375 -1.961 H31 RD0 64 
RD0 H32 H32 H 0 1 N N N 67.073 -21.932 1.518  8.073  -3.360 0.265  H32 RD0 65 
RD0 H33 H33 H 0 1 N N N 66.849 -21.235 3.158  8.617  -3.475 -1.426 H33 RD0 66 
RD0 H34 H34 H 0 1 N N N 65.051 -19.728 3.583  10.048 -0.396 1.021  H34 RD0 67 
RD0 H35 H35 H 0 1 N N N 63.916 -19.284 2.264  8.897  -1.586 1.675  H35 RD0 68 
RD0 H36 H36 H 0 1 N N N 62.891 -20.884 3.857  8.288  0.491  -0.477 H36 RD0 69 
RD0 H37 H37 H 0 1 N N N 63.053 -21.596 2.216  7.766  0.568  1.223  H37 RD0 70 
RD0 H39 H39 H 0 1 N N N 66.091 -19.769 1.441  10.312 -2.464 -0.112 H39 RD0 71 
# 
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 
RD0 NBE CBD SING N N 1  
RD0 NBE CBF SING N N 2  
RD0 CBD CBC SING N N 3  
RD0 CBC CBB SING N N 4  
RD0 CBF CBG SING N N 5  
RD0 CBG CBB SING N N 6  
RD0 CBB CBA SING N N 7  
RD0 CBA CAZ SING N N 8  
RD0 CAZ NAY SING N N 9  
RD0 CAT CAS DOUB Y N 10 
RD0 CAT CAU SING Y N 11 
RD0 NAY CAU SING Y N 12 
RD0 NAY CAX SING Y N 13 
RD0 CAS CAQ SING Y N 14 
RD0 CAU CAV DOUB Y N 15 
RD0 CAX CAW DOUB Y N 16 
RD0 NAO CAP DOUB Y N 17 
RD0 NAO CAN SING Y N 18 
RD0 CAQ CAP SING N N 19 
RD0 CAQ CAR DOUB Y N 20 
RD0 CAV CAW SING Y N 21 
RD0 CAV CAR SING Y N 22 
RD0 CAJ CAI SING N N 23 
RD0 CAJ CAK SING N N 24 
RD0 CAI CAH SING N N 25 
RD0 CAP SAM SING Y N 26 
RD0 CAN CAL DOUB Y N 27 
RD0 CAK NAG SING N N 28 
RD0 CAH NAG SING N N 29 
RD0 CAL SAM SING Y N 30 
RD0 CAL CAF SING N N 31 
RD0 NAG CAF SING N N 32 
RD0 CAF CAE SING N N 33 
RD0 CAF CAA SING N N 34 
RD0 CAE CAD SING N N 35 
RD0 CAA CAB SING N N 36 
RD0 CAD CAC SING N N 37 
RD0 CAB CAC SING N N 38 
RD0 CAA H1  SING N N 39 
RD0 CAA H2  SING N N 40 
RD0 CAB H3  SING N N 41 
RD0 CAB H4  SING N N 42 
RD0 CAC H5  SING N N 43 
RD0 CAC H6  SING N N 44 
RD0 CAD H7  SING N N 45 
RD0 CAD H8  SING N N 46 
RD0 CAE H9  SING N N 47 
RD0 CAE H10 SING N N 48 
RD0 CAH H11 SING N N 49 
RD0 CAH H12 SING N N 50 
RD0 CAI H13 SING N N 51 
RD0 CAI H14 SING N N 52 
RD0 CAJ H15 SING N N 53 
RD0 CAJ H16 SING N N 54 
RD0 CAK H17 SING N N 55 
RD0 CAK H18 SING N N 56 
RD0 CAN H19 SING N N 57 
RD0 CAR H20 SING N N 58 
RD0 CAS H21 SING N N 59 
RD0 CAT H22 SING N N 60 
RD0 CAW H23 SING N N 61 
RD0 CAX H24 SING N N 62 
RD0 CAZ H25 SING N N 63 
RD0 CAZ H26 SING N N 64 
RD0 CBA H27 SING N N 65 
RD0 CBA H28 SING N N 66 
RD0 CBB H29 SING N N 67 
RD0 CBC H30 SING N N 68 
RD0 CBC H31 SING N N 69 
RD0 CBD H32 SING N N 70 
RD0 CBD H33 SING N N 71 
RD0 CBF H34 SING N N 72 
RD0 CBF H35 SING N N 73 
RD0 CBG H36 SING N N 74 
RD0 CBG H37 SING N N 75 
RD0 NBE H39 SING N N 76 
# 
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 
RD0 SMILES           ACDLabs              12.01 "C1CCCCC1(c5sc(c2cc3c(cc2)n(cc3)CCC4CCNCC4)nc5)N6CCCC6"                                                                                                             
RD0 InChI            InChI                1.03  "InChI=1S/C28H38N4S/c1-2-12-28(13-3-1,32-16-4-5-17-32)26-21-30-27(33-26)24-6-7-25-23(20-24)11-19-31(25)18-10-22-8-14-29-15-9-22/h6-7,11,19-22,29H,1-5,8-10,12-18H2" 
RD0 InChIKey         InChI                1.03  KBPMYBYNCAAYSC-UHFFFAOYSA-N                                                                                                                                         
RD0 SMILES_CANONICAL CACTVS               3.385 "C1CCC(CC1)(N2CCCC2)c3sc(nc3)c4ccc5n(CCC6CCNCC6)ccc5c4"                                                                                                             
RD0 SMILES           CACTVS               3.385 "C1CCC(CC1)(N2CCCC2)c3sc(nc3)c4ccc5n(CCC6CCNCC6)ccc5c4"                                                                                                             
RD0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc2c(ccn2CCC3CCNCC3)cc1c4ncc(s4)C5(CCCCC5)N6CCCC6"                                                                                                               
RD0 SMILES           "OpenEye OEToolkits" 2.0.6 "c1cc2c(ccn2CCC3CCNCC3)cc1c4ncc(s4)C5(CCCCC5)N6CCCC6"                                                                                                               
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
RD0 "SYSTEMATIC NAME" ACDLabs              12.01 "1-[2-(piperidin-4-yl)ethyl]-5-{5-[1-(pyrrolidin-1-yl)cyclohexyl]-1,3-thiazol-2-yl}-1H-indole" 
RD0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[1-(2-piperidin-4-ylethyl)indol-5-yl]-5-(1-pyrrolidin-1-ylcyclohexyl)-1,3-thiazole"         
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
RD0 "Create component" 2017-12-13 RCSB 
RD0 "Initial release"  2018-06-06 RCSB 
# 
