data_6TL # _chem_comp.id 6TL _chem_comp.name "5-[2-[4-[2-(1~{H}-indol-3-yl)ethyl]piperazin-1-yl]phenyl]-~{N}-(3-pyrrolidin-1-ylpropyl)pyridine-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C33 H40 N6 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms AZ506 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-06-21 _chem_comp.pdbx_modified_date 2021-03-01 _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 536.710 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6TL _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 5KJN _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 6TL C1 C1 C 0 1 Y N N -64.643 -13.444 -24.787 -5.294 4.685 -1.835 C1 6TL 1 6TL C2 C2 C 0 1 Y N N -65.215 -12.499 -25.638 -6.085 5.699 -1.313 C2 6TL 2 6TL C3 C3 C 0 1 Y N N -64.950 -12.513 -27.002 -6.954 5.448 -0.273 C3 6TL 3 6TL N6 N1 N 0 1 N N N -52.976 -16.266 -32.539 8.612 2.650 -0.105 N6 6TL 4 6TL C7 C4 C 0 1 Y N N -62.658 -15.281 -27.480 -6.566 1.933 0.486 C7 6TL 5 6TL C8 C5 C 0 1 Y N N -62.785 -14.801 -28.749 -7.490 2.280 1.396 C8 6TL 6 6TL C9 C6 C 0 1 N N N -61.890 -16.507 -27.063 -5.971 0.562 0.291 C9 6TL 7 6TL C10 C7 C 0 1 N N N -60.886 -16.386 -25.925 -4.661 0.459 1.074 C10 6TL 8 6TL C11 C8 C 0 1 N N N -58.674 -15.829 -26.853 -2.954 -1.098 1.802 C11 6TL 9 6TL C12 C9 C 0 1 N N N -57.622 -14.722 -27.005 -2.430 -2.525 1.628 C12 6TL 10 6TL C13 C10 C 0 1 N N N -58.472 -13.720 -24.929 -3.142 -2.505 -0.685 C13 6TL 11 6TL C14 C11 C 0 1 N N N -59.428 -14.871 -24.799 -3.667 -1.078 -0.512 C14 6TL 12 6TL C15 C12 C 0 1 Y N N -56.278 -13.002 -25.707 -1.465 -3.994 0.052 C15 6TL 13 6TL C16 C13 C 0 1 Y N N -56.678 -11.666 -25.566 -2.222 -5.127 0.317 C16 6TL 14 6TL C19 C14 C 0 1 Y N N -53.985 -12.246 -25.871 0.390 -5.402 -0.586 C19 6TL 15 6TL C20 C15 C 0 1 Y N N -54.899 -13.310 -25.842 -0.148 -4.131 -0.403 C20 6TL 16 6TL C21 C16 C 0 1 Y N N -54.341 -14.696 -25.892 0.670 -2.927 -0.690 C21 6TL 17 6TL C22 C17 C 0 1 Y N N -53.404 -15.059 -26.868 1.957 -2.804 -0.165 C22 6TL 18 6TL C24 C18 C 0 1 Y N N -53.200 -17.198 -25.865 2.101 -0.672 -1.274 C24 6TL 19 6TL C27 C19 C 0 1 N N N -51.494 -18.406 -29.743 6.102 -0.167 0.292 C27 6TL 20 6TL C30 C20 C 0 1 N N N -54.206 -16.512 -33.294 7.957 3.783 0.597 C30 6TL 21 6TL C31 C21 C 0 1 N N N -54.311 -15.311 -34.182 8.960 4.948 0.403 C31 6TL 22 6TL C32 C22 C 0 1 N N N -53.532 -14.344 -33.704 10.332 4.246 0.518 C32 6TL 23 6TL C33 C23 C 0 1 N N N -52.909 -14.807 -32.431 10.054 2.765 0.201 C33 6TL 24 6TL O O1 O 0 1 N N N -50.880 -16.109 -28.254 4.553 -2.323 0.767 O 6TL 25 6TL C26 C24 C 0 1 N N N -51.890 -16.758 -27.961 4.053 -1.466 0.064 C26 6TL 26 6TL N5 N2 N 0 1 N N N -52.230 -17.879 -28.605 4.747 -0.349 -0.233 N5 6TL 27 6TL C28 C25 C 0 1 N N N -51.559 -17.483 -30.927 6.660 1.173 -0.190 C28 6TL 28 6TL C29 C26 C 0 1 N N N -52.940 -16.950 -31.253 8.076 1.363 0.358 C29 6TL 29 6TL C23 C27 C 0 1 Y N N -52.817 -16.319 -26.868 2.685 -1.650 -0.466 C23 6TL 30 6TL N4 N3 N 0 1 Y N N -54.119 -16.906 -24.936 0.885 -0.831 -1.754 N4 6TL 31 6TL C25 C28 C 0 1 Y N N -54.661 -15.680 -24.959 0.165 -1.904 -1.493 C25 6TL 32 6TL C18 C29 C 0 1 Y N N -54.407 -10.925 -25.759 -0.375 -6.519 -0.317 C18 6TL 33 6TL C17 C30 C 0 1 Y N N -55.745 -10.638 -25.600 -1.676 -6.382 0.132 C17 6TL 34 6TL N3 N4 N 0 1 N N N -57.290 -14.082 -25.721 -2.016 -2.726 0.232 N3 6TL 35 6TL N2 N5 N 0 1 N N N -59.861 -15.335 -26.119 -4.081 -0.877 0.884 N2 6TL 36 6TL C5 C31 C 0 1 Y N N -63.497 -14.457 -26.650 -6.241 3.141 -0.276 C5 6TL 37 6TL C6 C32 C 0 1 Y N N -63.788 -14.421 -25.282 -5.368 3.418 -1.330 C6 6TL 38 6TL N1 N6 N 0 1 Y N N -63.648 -13.735 -28.771 -7.790 3.609 1.272 N1 6TL 39 6TL C4 C33 C 0 1 Y N N -64.096 -13.496 -27.494 -7.041 4.166 0.260 C4 6TL 40 6TL H1 H1 H 0 1 N N N -64.867 -13.416 -23.731 -4.619 4.899 -2.650 H1 6TL 41 6TL H2 H2 H 0 1 N N N -65.873 -11.746 -25.231 -6.019 6.695 -1.725 H2 6TL 42 6TL H3 H3 H 0 1 N N N -65.394 -11.782 -27.662 -7.565 6.244 0.126 H3 6TL 43 6TL H5 H5 H 0 1 N N N -62.278 -15.203 -29.614 -7.932 1.609 2.118 H5 6TL 44 6TL H6 H6 H 0 1 N N N -62.628 -17.266 -26.765 -6.670 -0.192 0.651 H6 6TL 45 6TL H7 H7 H 0 1 N N N -61.338 -16.860 -27.947 -5.775 0.399 -0.769 H7 6TL 46 6TL H8 H8 H 0 1 N N N -61.439 -16.160 -25.001 -3.961 1.213 0.714 H8 6TL 47 6TL H9 H9 H 0 1 N N N -60.371 -17.352 -25.817 -4.857 0.622 2.134 H9 6TL 48 6TL H10 H10 H 0 1 N N N -58.985 -16.170 -27.852 -3.289 -0.956 2.829 H10 6TL 49 6TL H11 H11 H 0 1 N N N -58.233 -16.671 -26.299 -2.158 -0.388 1.577 H11 6TL 50 6TL H12 H12 H 0 1 N N N -56.706 -15.161 -27.428 -1.576 -2.682 2.287 H12 6TL 51 6TL H13 H13 H 0 1 N N N -58.012 -13.956 -27.691 -3.218 -3.235 1.879 H13 6TL 52 6TL H14 H14 H 0 1 N N N -58.147 -13.411 -23.924 -3.939 -3.215 -0.461 H14 6TL 53 6TL H15 H15 H 0 1 N N N -58.988 -12.882 -25.421 -2.808 -2.647 -1.713 H15 6TL 54 6TL H16 H16 H 0 1 N N N -60.308 -14.547 -24.224 -2.878 -0.368 -0.762 H16 6TL 55 6TL H17 H17 H 0 1 N N N -58.929 -15.697 -24.271 -4.521 -0.921 -1.171 H17 6TL 56 6TL H18 H18 H 0 1 N N N -57.724 -11.433 -25.429 -3.239 -5.026 0.668 H18 6TL 57 6TL H19 H19 H 0 1 N N N -52.932 -12.457 -25.983 1.406 -5.513 -0.937 H19 6TL 58 6TL H20 H20 H 0 1 N N N -53.133 -14.347 -27.634 2.378 -3.579 0.458 H20 6TL 59 6TL H21 H21 H 0 1 N N N -52.731 -18.170 -25.832 2.656 0.223 -1.513 H21 6TL 60 6TL H22 H22 H 0 1 N N N -51.924 -19.378 -30.026 6.074 -0.178 1.382 H22 6TL 61 6TL H23 H23 H 0 1 N N N -50.441 -18.541 -29.454 6.741 -0.976 -0.063 H23 6TL 62 6TL H24 H24 H 0 1 N N N -55.074 -16.582 -32.622 6.998 4.020 0.136 H24 6TL 63 6TL H25 H25 H 0 1 N N N -54.126 -17.435 -33.887 7.828 3.557 1.656 H25 6TL 64 6TL H26 H26 H 0 1 N N N -55.354 -14.963 -34.209 8.839 5.400 -0.582 H26 6TL 65 6TL H27 H27 H 0 1 N N N -53.986 -15.576 -35.199 8.841 5.695 1.188 H27 6TL 66 6TL H28 H28 H 0 1 N N N -52.745 -14.109 -34.436 11.032 4.663 -0.206 H28 6TL 67 6TL H29 H29 H 0 1 N N N -54.136 -13.444 -33.513 10.726 4.349 1.529 H29 6TL 68 6TL H30 H30 H 0 1 N N N -51.867 -14.464 -32.354 10.300 2.148 1.065 H30 6TL 69 6TL H31 H31 H 0 1 N N N -53.478 -14.449 -31.560 10.643 2.453 -0.661 H31 6TL 70 6TL H32 H32 H 0 1 N N N -53.034 -18.382 -28.287 4.348 0.335 -0.794 H32 6TL 71 6TL H33 H33 H 0 1 N N N -51.189 -18.031 -31.806 6.688 1.184 -1.280 H33 6TL 72 6TL H34 H34 H 0 1 N N N -50.901 -16.624 -30.726 6.022 1.982 0.165 H34 6TL 73 6TL H35 H35 H 0 1 N N N -53.241 -16.242 -30.467 8.715 0.555 0.002 H35 6TL 74 6TL H36 H36 H 0 1 N N N -53.648 -17.792 -31.279 8.048 1.352 1.447 H36 6TL 75 6TL H37 H37 H 0 1 N N N -55.395 -15.439 -24.204 -0.828 -1.993 -1.907 H37 6TL 76 6TL H38 H38 H 0 1 N N N -53.684 -10.123 -25.797 0.045 -7.504 -0.459 H38 6TL 77 6TL H39 H39 H 0 1 N N N -56.069 -9.612 -25.502 -2.268 -7.261 0.340 H39 6TL 78 6TL H41 H41 H 0 1 N N N -63.350 -15.149 -24.614 -4.752 2.632 -1.744 H41 6TL 79 6TL H42 H42 H 0 1 N N N -63.909 -13.216 -29.585 -8.431 4.089 1.820 H42 6TL 80 # # 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 6TL C31 C32 SING N N 1 6TL C31 C30 SING N N 2 6TL C32 C33 SING N N 3 6TL C30 N6 SING N N 4 6TL N6 C33 SING N N 5 6TL N6 C29 SING N N 6 6TL C29 C28 SING N N 7 6TL C28 C27 SING N N 8 6TL C27 N5 SING N N 9 6TL N1 C8 SING Y N 10 6TL N1 C4 SING Y N 11 6TL C8 C7 DOUB Y N 12 6TL N5 C26 SING N N 13 6TL O C26 DOUB N N 14 6TL C26 C23 SING N N 15 6TL C4 C3 DOUB Y N 16 6TL C4 C5 SING Y N 17 6TL C7 C9 SING N N 18 6TL C7 C5 SING Y N 19 6TL C9 C10 SING N N 20 6TL C12 C11 SING N N 21 6TL C12 N3 SING N N 22 6TL C3 C2 SING Y N 23 6TL C22 C23 DOUB Y N 24 6TL C22 C21 SING Y N 25 6TL C23 C24 SING Y N 26 6TL C11 N2 SING N N 27 6TL C5 C6 DOUB Y N 28 6TL N2 C10 SING N N 29 6TL N2 C14 SING N N 30 6TL C21 C20 SING N N 31 6TL C21 C25 DOUB Y N 32 6TL C19 C20 DOUB Y N 33 6TL C19 C18 SING Y N 34 6TL C24 N4 DOUB Y N 35 6TL C20 C15 SING Y N 36 6TL C18 C17 DOUB Y N 37 6TL N3 C15 SING N N 38 6TL N3 C13 SING N N 39 6TL C15 C16 DOUB Y N 40 6TL C2 C1 DOUB Y N 41 6TL C17 C16 SING Y N 42 6TL C6 C1 SING Y N 43 6TL C25 N4 SING Y N 44 6TL C13 C14 SING N N 45 6TL C1 H1 SING N N 46 6TL C2 H2 SING N N 47 6TL C3 H3 SING N N 48 6TL C8 H5 SING N N 49 6TL C9 H6 SING N N 50 6TL C9 H7 SING N N 51 6TL C10 H8 SING N N 52 6TL C10 H9 SING N N 53 6TL C11 H10 SING N N 54 6TL C11 H11 SING N N 55 6TL C12 H12 SING N N 56 6TL C12 H13 SING N N 57 6TL C13 H14 SING N N 58 6TL C13 H15 SING N N 59 6TL C14 H16 SING N N 60 6TL C14 H17 SING N N 61 6TL C16 H18 SING N N 62 6TL C19 H19 SING N N 63 6TL C22 H20 SING N N 64 6TL C24 H21 SING N N 65 6TL C27 H22 SING N N 66 6TL C27 H23 SING N N 67 6TL C30 H24 SING N N 68 6TL C30 H25 SING N N 69 6TL C31 H26 SING N N 70 6TL C31 H27 SING N N 71 6TL C32 H28 SING N N 72 6TL C32 H29 SING N N 73 6TL C33 H30 SING N N 74 6TL C33 H31 SING N N 75 6TL N5 H32 SING N N 76 6TL C28 H33 SING N N 77 6TL C28 H34 SING N N 78 6TL C29 H35 SING N N 79 6TL C29 H36 SING N N 80 6TL C25 H37 SING N N 81 6TL C18 H38 SING N N 82 6TL C17 H39 SING N N 83 6TL C6 H41 SING N N 84 6TL N1 H42 SING N N 85 # # 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 6TL InChI InChI 1.03 "InChI=1S/C33H40N6O/c40-33(35-13-7-16-37-14-5-6-15-37)28-22-27(23-34-24-28)30-9-2-4-11-32(30)39-20-18-38(19-21-39)17-12-26-25-36-31-10-3-1-8-29(26)31/h1-4,8-11,22-25,36H,5-7,12-21H2,(H,35,40)" 6TL InChIKey InChI 1.03 VCPDGNYFXJYJFB-UHFFFAOYSA-N 6TL SMILES_CANONICAL CACTVS 3.385 "O=C(NCCCN1CCCC1)c2cncc(c2)c3ccccc3N4CCN(CC4)CCc5c[nH]c6ccccc56" 6TL SMILES CACTVS 3.385 "O=C(NCCCN1CCCC1)c2cncc(c2)c3ccccc3N4CCN(CC4)CCc5c[nH]c6ccccc56" 6TL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "c1ccc2c(c1)c(c[nH]2)CCN3CCN(CC3)c4ccccc4c5cc(cnc5)C(=O)NCCCN6CCCC6" 6TL SMILES "OpenEye OEToolkits" 2.0.5 "c1ccc2c(c1)c(c[nH]2)CCN3CCN(CC3)c4ccccc4c5cc(cnc5)C(=O)NCCCN6CCCC6" # _pdbx_chem_comp_identifier.comp_id 6TL _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.5 _pdbx_chem_comp_identifier.identifier "5-[2-[4-[2-(1~{H}-indol-3-yl)ethyl]piperazin-1-yl]phenyl]-~{N}-(3-pyrrolidin-1-ylpropyl)pyridine-3-carboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6TL "Create component" 2016-06-21 RCSB 6TL "Initial release" 2016-12-07 RCSB 6TL "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 6TL _pdbx_chem_comp_synonyms.name AZ506 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##