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 #