data_RD7
# 
_chem_comp.id                                    RD7 
_chem_comp.name                                  "1-[2-(piperazin-1-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                               "C27 H37 N5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-12-11 
_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                        463.681 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     RD7 
_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        6BTL 
_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 
RD7 CAA C1  C 0 1 N N N 53.840 -26.924 10.377 -5.968 0.451  1.254  CAA RD7 1  
RD7 CAB C2  C 0 1 N N N 52.766 -27.356 11.363 -7.396 -0.097 1.305  CAB RD7 2  
RD7 CAC C3  C 0 1 N N N 51.882 -26.167 11.703 -8.196 0.453  0.123  CAC RD7 3  
RD7 CAD C4  C 0 1 N N N 51.232 -25.639 10.434 -7.532 0.024  -1.187 CAD RD7 4  
RD7 CAE C5  C 0 1 N N N 52.310 -25.213 9.451  -6.105 0.572  -1.238 CAE RD7 5  
RD7 CAF C6  C 0 1 N N N 53.185 -26.407 9.109  -5.304 0.021  -0.056 CAF RD7 6  
RD7 CAH C7  C 0 1 N N N 53.283 -28.380 7.742  -4.684 -2.026 1.106  CAH RD7 7  
RD7 CAI C8  C 0 1 N N N 52.374 -29.051 6.724  -4.219 -3.438 0.690  CAI RD7 8  
RD7 CAJ C9  C 0 1 N N N 51.236 -28.061 6.502  -4.007 -3.357 -0.836 CAJ RD7 9  
RD7 CAK C10 C 0 1 N N N 51.563 -26.881 7.403  -4.361 -1.903 -1.213 CAK RD7 10 
RD7 CAL C11 C 0 1 Y N N 54.269 -25.963 8.138  -3.898 0.561  -0.107 CAL RD7 11 
RD7 CAN C12 C 0 1 Y N N 54.066 -25.615 6.864  -3.543 1.787  -0.504 CAN RD7 12 
RD7 CAP C13 C 0 1 Y N N 56.283 -25.339 7.007  -1.470 1.102  -0.046 CAP RD7 13 
RD7 CAQ C14 C 0 1 Y N N 57.523 -25.047 6.626  0.001  1.197  0.072  CAQ RD7 14 
RD7 CAR C15 C 0 1 Y N N 58.584 -25.188 7.509  0.651  2.375  -0.277 CAR RD7 15 
RD7 CAS C16 C 0 1 Y N N 59.823 -24.894 7.120  2.038  2.451  -0.160 CAS RD7 16 
RD7 CAT C17 C 0 1 Y N N 60.981 -24.948 7.774  3.026  3.500  -0.428 CAT RD7 17 
RD7 CAU C18 C 0 1 Y N N 61.944 -24.551 6.949  4.230  2.992  -0.124 CAU RD7 18 
RD7 CAW C19 C 0 1 Y N N 60.072 -24.461 5.882  2.767  1.341  0.308  CAW RD7 19 
RD7 CAX C20 C 0 1 Y N N 59.091 -24.309 4.995  2.095  0.171  0.651  CAX RD7 20 
RD7 CAY C21 C 0 1 Y N N 57.777 -24.598 5.339  0.737  0.102  0.542  CAY RD7 21 
RD7 CAZ C22 C 0 1 N N N 62.092 -23.767 4.578  5.200  0.839  0.738  CAZ RD7 22 
RD7 CBA C23 C 0 1 N N N 62.308 -22.253 4.640  5.644  -0.031 -0.439 CBA RD7 23 
RD7 CBC C24 C 0 1 N N N 63.212 -20.322 3.536  7.048  -1.910 -1.041 CBC RD7 24 
RD7 CBD C25 C 0 1 N N N 64.104 -19.810 2.417  8.151  -2.841 -0.531 CBD RD7 25 
RD7 CBF C26 C 0 1 N N N 65.363 -21.853 2.485  9.053  -1.038 0.808  CBF RD7 26 
RD7 CBG C27 C 0 1 N N N 64.470 -22.366 3.604  7.949  -0.107 0.299  CBG RD7 27 
RD7 NAG N1  N 0 1 N N N 52.392 -27.464 8.466  -5.269 -1.445 -0.130 NAG RD7 28 
RD7 NAO N2  N 0 1 Y N N 55.200 -25.263 6.227  -2.257 2.052  -0.464 NAO RD7 29 
RD7 NAV N3  N 0 1 Y N N 61.382 -24.251 5.782  4.095  1.704  0.317  NAV RD7 30 
RD7 NBB N4  N 0 1 N N N 63.121 -21.789 3.507  6.752  -0.898 -0.017 NBB RD7 31 
RD7 NBE N5  N 0 1 N N N 65.453 -20.386 2.513  9.349  -2.050 -0.215 NBE RD7 32 
RD7 SAM S1  S 0 1 Y N N 55.854 -25.842 8.497  -2.439 -0.313 0.354  SAM RD7 33 
RD7 H1  H1  H 0 1 N N N 54.482 -27.784 10.134 -5.995 1.539  1.308  H1  RD7 34 
RD7 H2  H2  H 0 1 N N N 54.450 -26.126 10.826 -5.398 0.058  2.096  H2  RD7 35 
RD7 H3  H3  H 0 1 N N N 52.154 -28.151 10.913 -7.370 -1.186 1.251  H3  RD7 36 
RD7 H4  H4  H 0 1 N N N 53.241 -27.734 12.280 -7.869 0.208  2.238  H4  RD7 37 
RD7 H5  H5  H 0 1 N N N 52.493 -25.374 12.159 -9.214 0.063  0.160  H5  RD7 38 
RD7 H6  H6  H 0 1 N N N 51.101 -26.481 12.411 -8.223 1.542  0.178  H6  RD7 39 
RD7 H7  H7  H 0 1 N N N 50.598 -24.775 10.680 -7.506 -1.064 -1.241 H7  RD7 40 
RD7 H8  H8  H 0 1 N N N 50.615 -26.430 9.982  -8.103 0.417  -2.029 H8  RD7 41 
RD7 H9  H9  H 0 1 N N N 52.928 -24.424 9.904  -5.632 0.266  -2.171 H9  RD7 42 
RD7 H10 H10 H 0 1 N N N 51.839 -24.829 8.534  -6.131 1.660  -1.184 H10 RD7 43 
RD7 H11 H11 H 0 1 N N N 53.719 -29.123 8.426  -5.439 -2.090 1.890  H11 RD7 44 
RD7 H12 H12 H 0 1 N N N 54.090 -27.825 7.240  -3.837 -1.429 1.443  H12 RD7 45 
RD7 H13 H13 H 0 1 N N N 51.988 -30.003 7.118  -3.284 -3.692 1.189  H13 RD7 46 
RD7 H14 H14 H 0 1 N N N 52.915 -29.236 5.784  -4.986 -4.175 0.928  H14 RD7 47 
RD7 H15 H15 H 0 1 N N N 51.198 -27.745 5.449  -2.967 -3.570 -1.085 H15 RD7 48 
RD7 H16 H16 H 0 1 N N N 50.272 -28.509 6.786  -4.670 -4.053 -1.348 H16 RD7 49 
RD7 H17 H17 H 0 1 N N N 52.121 -26.110 6.851  -3.462 -1.287 -1.240 H17 RD7 50 
RD7 H18 H18 H 0 1 N N N 50.645 -26.441 7.820  -4.872 -1.873 -2.175 H18 RD7 51 
RD7 H19 H19 H 0 1 N N N 53.094 -25.616 6.394  -4.269 2.514  -0.837 H19 RD7 52 
RD7 H20 H20 H 0 1 N N N 58.404 -25.537 8.515  0.087  3.223  -0.636 H20 RD7 53 
RD7 H21 H21 H 0 1 N N N 61.115 -25.261 8.799  2.823  4.494  -0.801 H21 RD7 54 
RD7 H22 H22 H 0 1 N N N 62.996 -24.484 7.184  5.167  3.522  -0.214 H22 RD7 55 
RD7 H23 H23 H 0 1 N N N 59.319 -23.958 3.999  2.650  -0.681 1.015  H23 RD7 56 
RD7 H24 H24 H 0 1 N N N 56.976 -24.477 4.625  0.225  -0.810 0.811  H24 RD7 57 
RD7 H25 H25 H 0 1 N N N 61.495 -24.009 3.687  4.870  0.201  1.558  H25 RD7 58 
RD7 H26 H26 H 0 1 N N N 63.069 -24.267 4.511  6.037  1.454  1.071  H26 RD7 59 
RD7 H27 H27 H 0 1 N N N 62.823 -22.001 5.579  4.807  -0.646 -0.772 H27 RD7 60 
RD7 H28 H28 H 0 1 N N N 61.331 -21.749 4.611  5.974  0.607  -1.259 H28 RD7 61 
RD7 H29 H29 H 0 1 N N N 63.631 -20.007 4.503  7.381  -1.417 -1.954 H29 RD7 62 
RD7 H30 H30 H 0 1 N N N 62.205 -19.897 3.416  6.149  -2.491 -1.249 H30 RD7 63 
RD7 H31 H31 H 0 1 N N N 64.175 -18.714 2.486  7.807  -3.354 0.367  H31 RD7 64 
RD7 H32 H32 H 0 1 N N N 63.662 -20.088 1.449  8.392  -3.574 -1.300 H32 RD7 65 
RD7 H33 H33 H 0 1 N N N 64.945 -22.169 1.518  9.952  -0.457 1.016  H33 RD7 66 
RD7 H34 H34 H 0 1 N N N 66.371 -22.278 2.606  8.719  -1.531 1.722  H34 RD7 67 
RD7 H35 H35 H 0 1 N N N 64.399 -23.461 3.534  7.708  0.627  1.068  H35 RD7 68 
RD7 H36 H36 H 0 1 N N N 64.911 -22.088 4.573  8.293  0.407  -0.599 H36 RD7 69 
RD7 H39 H39 H 0 1 N N N 66.005 -20.071 1.741  10.109 -2.645 0.074  H39 RD7 70 
# 
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 
RD7 CBD NBE SING N N 1  
RD7 CBD CBC SING N N 2  
RD7 CBF NBE SING N N 3  
RD7 CBF CBG SING N N 4  
RD7 NBB CBC SING N N 5  
RD7 NBB CBG SING N N 6  
RD7 NBB CBA SING N N 7  
RD7 CAZ CBA SING N N 8  
RD7 CAZ NAV SING N N 9  
RD7 CAX CAY DOUB Y N 10 
RD7 CAX CAW SING Y N 11 
RD7 CAY CAQ SING Y N 12 
RD7 NAV CAW SING Y N 13 
RD7 NAV CAU SING Y N 14 
RD7 CAW CAS DOUB Y N 15 
RD7 NAO CAN SING Y N 16 
RD7 NAO CAP DOUB Y N 17 
RD7 CAJ CAI SING N N 18 
RD7 CAJ CAK SING N N 19 
RD7 CAQ CAP SING N N 20 
RD7 CAQ CAR DOUB Y N 21 
RD7 CAI CAH SING N N 22 
RD7 CAN CAL DOUB Y N 23 
RD7 CAU CAT DOUB Y N 24 
RD7 CAP SAM SING Y N 25 
RD7 CAS CAR SING Y N 26 
RD7 CAS CAT SING Y N 27 
RD7 CAK NAG SING N N 28 
RD7 CAH NAG SING N N 29 
RD7 CAL SAM SING Y N 30 
RD7 CAL CAF SING N N 31 
RD7 NAG CAF SING N N 32 
RD7 CAF CAE SING N N 33 
RD7 CAF CAA SING N N 34 
RD7 CAE CAD SING N N 35 
RD7 CAA CAB SING N N 36 
RD7 CAD CAC SING N N 37 
RD7 CAB CAC SING N N 38 
RD7 CAA H1  SING N N 39 
RD7 CAA H2  SING N N 40 
RD7 CAB H3  SING N N 41 
RD7 CAB H4  SING N N 42 
RD7 CAC H5  SING N N 43 
RD7 CAC H6  SING N N 44 
RD7 CAD H7  SING N N 45 
RD7 CAD H8  SING N N 46 
RD7 CAE H9  SING N N 47 
RD7 CAE H10 SING N N 48 
RD7 CAH H11 SING N N 49 
RD7 CAH H12 SING N N 50 
RD7 CAI H13 SING N N 51 
RD7 CAI H14 SING N N 52 
RD7 CAJ H15 SING N N 53 
RD7 CAJ H16 SING N N 54 
RD7 CAK H17 SING N N 55 
RD7 CAK H18 SING N N 56 
RD7 CAN H19 SING N N 57 
RD7 CAR H20 SING N N 58 
RD7 CAT H21 SING N N 59 
RD7 CAU H22 SING N N 60 
RD7 CAX H23 SING N N 61 
RD7 CAY H24 SING N N 62 
RD7 CAZ H25 SING N N 63 
RD7 CAZ H26 SING N N 64 
RD7 CBA H27 SING N N 65 
RD7 CBA H28 SING N N 66 
RD7 CBC H29 SING N N 67 
RD7 CBC H30 SING N N 68 
RD7 CBD H31 SING N N 69 
RD7 CBD H32 SING N N 70 
RD7 CBF H33 SING N N 71 
RD7 CBF H34 SING N N 72 
RD7 CBG H35 SING N N 73 
RD7 CBG H36 SING N N 74 
RD7 NBE H39 SING N N 75 
# 
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 
RD7 SMILES           ACDLabs              12.01 "C1CCCCC1(c5sc(c3cc2ccn(c2cc3)CCN4CCNCC4)nc5)N6CCCC6"                                                                                                               
RD7 InChI            InChI                1.03  "InChI=1S/C27H37N5S/c1-2-9-27(10-3-1,32-13-4-5-14-32)25-21-29-26(33-25)23-6-7-24-22(20-23)8-15-31(24)19-18-30-16-11-28-12-17-30/h6-8,15,20-21,28H,1-5,9-14,16-19H2" 
RD7 InChIKey         InChI                1.03  PWLNVBJHVGPQID-UHFFFAOYSA-N                                                                                                                                         
RD7 SMILES_CANONICAL CACTVS               3.385 "C1CCC(CC1)(N2CCCC2)c3sc(nc3)c4ccc5n(CCN6CCNCC6)ccc5c4"                                                                                                             
RD7 SMILES           CACTVS               3.385 "C1CCC(CC1)(N2CCCC2)c3sc(nc3)c4ccc5n(CCN6CCNCC6)ccc5c4"                                                                                                             
RD7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc2c(ccn2CCN3CCNCC3)cc1c4ncc(s4)C5(CCCCC5)N6CCCC6"                                                                                                               
RD7 SMILES           "OpenEye OEToolkits" 2.0.6 "c1cc2c(ccn2CCN3CCNCC3)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 
RD7 "SYSTEMATIC NAME" ACDLabs              12.01 "1-[2-(piperazin-1-yl)ethyl]-5-{5-[1-(pyrrolidin-1-yl)cyclohexyl]-1,3-thiazol-2-yl}-1H-indole" 
RD7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[1-(2-piperazin-1-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 
RD7 "Create component" 2017-12-11 RCSB 
RD7 "Initial release"  2018-06-06 RCSB 
# 
