data_M9S # _chem_comp.id M9S _chem_comp.name "5-{5-[1-(pyrrolidin-1-yl)cyclohexyl]-1,3-thiazol-2-yl}-1-{[(2S)-pyrrolidin-2-yl]methyl}-1H-indole" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H34 N4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-03-28 _chem_comp.pdbx_modified_date 2019-07-26 _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 434.640 _chem_comp.one_letter_code ? _chem_comp.three_letter_code M9S _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 6OEY _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 M9S N N1 N 0 1 N N N -26.875 -52.402 -47.629 4.780 -1.155 -0.136 N M9S 1 M9S C C1 C 0 1 N N N -28.006 -53.293 -47.392 4.205 -1.402 -1.477 C M9S 2 M9S C1 C2 C 0 1 N N N -28.475 -53.632 -48.751 3.620 -2.826 -1.462 C1 M9S 3 M9S C10 C3 C 0 1 Y N N -23.605 -59.126 -51.154 -2.702 -0.494 -0.775 C10 M9S 4 M9S C11 C4 C 0 1 Y N N -23.860 -60.128 -50.255 -3.505 0.637 -0.647 C11 M9S 5 M9S C12 C5 C 0 1 N N N -23.197 -62.198 -51.516 -5.848 -0.180 -1.093 C12 M9S 6 M9S C13 C6 C 0 1 N N S -21.836 -62.773 -51.140 -6.270 -0.903 0.188 C13 M9S 7 M9S C14 C7 C 0 1 N N N -21.113 -62.042 -50.070 -7.216 -2.077 -0.143 C14 M9S 8 M9S C15 C8 C 0 1 N N N -19.769 -62.636 -50.154 -8.252 -2.091 1.000 C15 M9S 9 M9S C16 C9 C 0 1 N N N -19.659 -63.008 -51.620 -7.844 -0.925 1.926 C16 M9S 10 M9S C17 C10 C 0 1 Y N N -24.138 -62.045 -49.212 -5.145 2.170 -0.541 C17 M9S 11 M9S C18 C11 C 0 1 Y N N -24.553 -61.101 -48.360 -4.016 2.843 -0.270 C18 M9S 12 M9S C19 C12 C 0 1 Y N N -24.381 -59.866 -48.990 -2.917 1.876 -0.329 C19 M9S 13 M9S C2 C13 C 0 1 N N N -28.420 -52.546 -49.352 3.871 -3.352 -0.030 C2 M9S 14 M9S C20 C14 C 0 1 Y N N -24.632 -58.557 -48.629 -1.538 1.966 -0.145 C20 M9S 15 M9S C21 C15 C 0 1 N N N -25.699 -53.801 -45.953 5.448 1.136 -0.686 C21 M9S 16 M9S C22 C16 C 0 1 N N N -25.257 -52.993 -44.763 6.924 0.741 -0.592 C22 M9S 17 M9S C23 C17 C 0 1 N N N -23.911 -52.491 -44.956 7.412 0.930 0.845 C23 M9S 18 M9S C24 C18 C 0 1 N N N -23.909 -51.525 -46.034 6.587 0.047 1.784 C24 M9S 19 M9S C25 C19 C 0 1 N N N -24.370 -52.140 -47.339 5.112 0.442 1.690 C25 M9S 20 M9S C3 C20 C 0 1 N N N -27.061 -52.017 -49.023 4.041 -2.049 0.792 C3 M9S 21 M9S C4 C21 C 0 1 N N N -25.601 -53.061 -47.289 4.624 0.253 0.253 C4 M9S 22 M9S C5 C22 C 0 1 Y N N -25.313 -54.085 -48.180 3.171 0.641 0.160 C5 M9S 23 M9S C6 C23 C 0 1 Y N N -24.578 -53.992 -49.285 2.674 1.868 0.344 C6 M9S 24 M9S C7 C24 C 0 1 Y N N -24.699 -56.155 -49.210 0.708 0.906 -0.084 C7 M9S 25 M9S C8 C25 C 0 1 Y N N -24.396 -57.545 -49.542 -0.756 0.825 -0.277 C8 M9S 26 M9S C9 C26 C 0 1 Y N N -23.879 -57.835 -50.782 -1.353 -0.403 -0.593 C9 M9S 27 M9S N1 N2 N 0 1 Y N N -24.223 -55.142 -49.870 1.373 1.986 0.210 N1 M9S 28 M9S N2 N3 N 0 1 Y N N -23.717 -61.484 -50.366 -4.859 0.851 -0.768 N2 M9S 29 M9S N3 N4 N 0 1 N N N -20.963 -62.639 -52.194 -7.077 -0.002 1.049 N3 M9S 30 M9S S S1 S 0 1 Y N N -25.621 -55.719 -47.868 1.833 -0.443 -0.216 S M9S 31 M9S H2 H2 H 0 1 N N N -28.795 -52.782 -46.821 3.416 -0.678 -1.681 H2 M9S 32 M9S H3 H3 H 0 1 N N N -27.687 -54.196 -46.850 4.984 -1.325 -2.235 H3 M9S 33 M9S H4 H4 H 0 1 N N N -29.505 -54.018 -48.728 2.551 -2.798 -1.673 H4 M9S 34 M9S H5 H5 H 0 1 N N N -27.815 -54.376 -49.221 4.133 -3.453 -2.192 H5 M9S 35 M9S H6 H6 H 0 1 N N N -23.199 -59.347 -52.130 -3.149 -1.447 -1.014 H6 M9S 36 M9S H7 H7 H 0 1 N N N -23.088 -61.508 -52.366 -5.410 -0.897 -1.788 H7 M9S 37 M9S H8 H8 H 0 1 N N N -23.883 -63.013 -51.791 -6.720 0.285 -1.552 H8 M9S 38 M9S H9 H9 H 0 1 N N N -21.957 -63.828 -50.852 -5.393 -1.263 0.727 H9 M9S 39 M9S H10 H10 H 0 1 N N N -21.086 -60.961 -50.271 -7.711 -1.906 -1.100 H10 M9S 40 M9S H11 H11 H 0 1 N N N -21.569 -62.220 -49.085 -6.663 -3.015 -0.167 H11 M9S 41 M9S H12 H12 H 0 1 N N N -19.688 -63.526 -49.512 -9.255 -1.928 0.605 H12 M9S 42 M9S H13 H13 H 0 1 N N N -18.995 -61.907 -49.871 -8.208 -3.038 1.539 H13 M9S 43 M9S H14 H14 H 0 1 N N N -19.475 -64.086 -51.735 -8.728 -0.427 2.322 H14 M9S 44 M9S H15 H15 H 0 1 N N N -18.848 -62.444 -52.104 -7.216 -1.288 2.740 H15 M9S 45 M9S H16 H16 H 0 1 N N N -24.139 -63.105 -49.006 -6.133 2.604 -0.573 H16 M9S 46 M9S H17 H17 H 0 1 N N N -24.948 -61.264 -47.368 -3.934 3.897 -0.050 H17 M9S 47 M9S H18 H18 H 0 1 N N N -29.203 -51.861 -48.994 3.015 -3.924 0.326 H18 M9S 48 M9S H19 H19 H 0 1 N N N -28.530 -52.694 -50.437 4.780 -3.952 0.007 H19 M9S 49 M9S H20 H20 H 0 1 N N N -25.009 -58.326 -47.644 -1.081 2.914 0.098 H20 M9S 50 M9S H21 H21 H 0 1 N N N -26.747 -54.096 -45.799 5.332 2.180 -0.398 H21 M9S 51 M9S H22 H22 H 0 1 N N N -25.070 -54.701 -46.011 5.101 1.001 -1.710 H22 M9S 52 M9S H23 H23 H 0 1 N N N -25.943 -52.144 -44.628 7.040 -0.303 -0.881 H23 M9S 53 M9S H24 H24 H 0 1 N N N -25.280 -53.629 -43.866 7.511 1.370 -1.261 H24 M9S 54 M9S H25 H25 H 0 1 N N N -23.241 -53.326 -45.210 8.463 0.649 0.912 H25 M9S 55 M9S H26 H26 H 0 1 N N N -23.563 -52.009 -44.031 7.296 1.975 1.134 H26 M9S 56 M9S H27 H27 H 0 1 N N N -22.888 -51.138 -46.164 6.703 -0.997 1.495 H27 M9S 57 M9S H28 H28 H 0 1 N N N -24.584 -50.697 -45.772 6.935 0.182 2.808 H28 M9S 58 M9S H29 H29 H 0 1 N N N -23.533 -52.729 -47.741 4.524 -0.187 2.359 H29 M9S 59 M9S H30 H30 H 0 1 N N N -24.602 -51.315 -48.029 4.996 1.486 1.979 H30 M9S 60 M9S H31 H31 H 0 1 N N N -26.294 -52.477 -49.664 4.625 -2.236 1.693 H31 M9S 61 M9S H32 H32 H 0 1 N N N -27.026 -50.923 -49.137 3.069 -1.624 1.043 H32 M9S 62 M9S H33 H33 H 0 1 N N N -24.282 -53.035 -49.690 3.305 2.711 0.588 H33 M9S 63 M9S H34 H34 H 0 1 N N N -23.685 -57.031 -51.476 -0.739 -1.285 -0.694 H34 M9S 64 M9S H35 H35 H 0 1 N N N -20.951 -61.697 -52.529 -7.698 0.568 0.495 H35 M9S 65 # # 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 M9S N3 C16 SING N N 1 M9S N3 C13 SING N N 2 M9S C16 C15 SING N N 3 M9S C12 C13 SING N N 4 M9S C12 N2 SING N N 5 M9S C10 C9 DOUB Y N 6 M9S C10 C11 SING Y N 7 M9S C13 C14 SING N N 8 M9S C9 C8 SING Y N 9 M9S N2 C11 SING Y N 10 M9S N2 C17 SING Y N 11 M9S C11 C19 DOUB Y N 12 M9S C15 C14 SING N N 13 M9S N1 C6 SING Y N 14 M9S N1 C7 DOUB Y N 15 M9S C8 C7 SING N N 16 M9S C8 C20 DOUB Y N 17 M9S C2 C3 SING N N 18 M9S C2 C1 SING N N 19 M9S C6 C5 DOUB Y N 20 M9S C17 C18 DOUB Y N 21 M9S C7 S SING Y N 22 M9S C3 N SING N N 23 M9S C19 C20 SING Y N 24 M9S C19 C18 SING Y N 25 M9S C1 C SING N N 26 M9S C5 S SING Y N 27 M9S C5 C4 SING N N 28 M9S N C SING N N 29 M9S N C4 SING N N 30 M9S C25 C4 SING N N 31 M9S C25 C24 SING N N 32 M9S C4 C21 SING N N 33 M9S C24 C23 SING N N 34 M9S C21 C22 SING N N 35 M9S C23 C22 SING N N 36 M9S C H2 SING N N 37 M9S C H3 SING N N 38 M9S C1 H4 SING N N 39 M9S C1 H5 SING N N 40 M9S C10 H6 SING N N 41 M9S C12 H7 SING N N 42 M9S C12 H8 SING N N 43 M9S C13 H9 SING N N 44 M9S C14 H10 SING N N 45 M9S C14 H11 SING N N 46 M9S C15 H12 SING N N 47 M9S C15 H13 SING N N 48 M9S C16 H14 SING N N 49 M9S C16 H15 SING N N 50 M9S C17 H16 SING N N 51 M9S C18 H17 SING N N 52 M9S C2 H18 SING N N 53 M9S C2 H19 SING N N 54 M9S C20 H20 SING N N 55 M9S C21 H21 SING N N 56 M9S C21 H22 SING N N 57 M9S C22 H23 SING N N 58 M9S C22 H24 SING N N 59 M9S C23 H25 SING N N 60 M9S C23 H26 SING N N 61 M9S C24 H27 SING N N 62 M9S C24 H28 SING N N 63 M9S C25 H29 SING N N 64 M9S C25 H30 SING N N 65 M9S C3 H31 SING N N 66 M9S C3 H32 SING N N 67 M9S C6 H33 SING N N 68 M9S C9 H34 SING N N 69 M9S N3 H35 SING N N 70 # # 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 M9S SMILES ACDLabs 12.01 "N1(CCCC1)C2(CCCCC2)c6sc(c3cc5c(cc3)n(CC4CCCN4)cc5)nc6" M9S InChI InChI 1.03 "InChI=1S/C26H34N4S/c1-2-11-26(12-3-1,30-14-4-5-15-30)24-18-28-25(31-24)21-8-9-23-20(17-21)10-16-29(23)19-22-7-6-13-27-22/h8-10,16-18,22,27H,1-7,11-15,19H2/t22-/m0/s1" M9S InChIKey InChI 1.03 QJVRHGDUROHLPF-QFIPXVFZSA-N M9S SMILES_CANONICAL CACTVS 3.385 "C1CCC(CC1)(N2CCCC2)c3sc(nc3)c4ccc5n(C[C@@H]6CCCN6)ccc5c4" M9S SMILES CACTVS 3.385 "C1CCC(CC1)(N2CCCC2)c3sc(nc3)c4ccc5n(C[CH]6CCCN6)ccc5c4" M9S SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c(ccn2C[C@@H]3CCCN3)cc1c4ncc(s4)C5(CCCCC5)N6CCCC6" M9S SMILES "OpenEye OEToolkits" 2.0.7 "c1cc2c(ccn2CC3CCCN3)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 M9S "SYSTEMATIC NAME" ACDLabs 12.01 "5-{5-[1-(pyrrolidin-1-yl)cyclohexyl]-1,3-thiazol-2-yl}-1-{[(2S)-pyrrolidin-2-yl]methyl}-1H-indole" M9S "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "5-(1-pyrrolidin-1-ylcyclohexyl)-2-[1-[[(2~{S})-pyrrolidin-2-yl]methyl]indol-5-yl]-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 M9S "Create component" 2019-03-28 RCSB M9S "Initial release" 2019-07-31 RCSB ##