data_GZ5 # _chem_comp.id GZ5 _chem_comp.name "(2~{R})-2-azanyl-~{N}-[6-[(6-chloranyl-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]-3-(1~{H}-indol-3-yl)propanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H36 Cl N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-10-26 _chem_comp.pdbx_modified_date 2019-03-22 _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 518.093 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GZ5 _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 6I0C _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 GZ5 C02 C1 C 0 1 Y N N 130.062 113.579 44.357 -7.294 2.914 0.080 C02 GZ5 1 GZ5 C03 C2 C 0 1 Y N N 130.133 112.511 43.459 -6.210 2.762 -0.783 C03 GZ5 2 GZ5 C04 C3 C 0 1 Y N N 130.768 112.706 42.268 -5.617 1.547 -0.950 C04 GZ5 3 GZ5 C05 C4 C 0 1 Y N N 131.364 113.926 41.929 -6.103 0.436 -0.247 C05 GZ5 4 GZ5 C06 C5 C 0 1 Y N N 131.291 114.985 42.870 -7.203 0.586 0.631 C06 GZ5 5 GZ5 C08 C6 C 0 1 Y N N 132.469 116.450 41.484 -7.133 -1.676 1.181 C08 GZ5 6 GZ5 C09 C7 C 0 1 N N N 133.051 117.828 41.343 -7.749 -2.780 2.005 C09 GZ5 7 GZ5 C10 C8 C 0 1 N N N 133.917 118.079 40.125 -7.348 -4.148 1.457 C10 GZ5 8 GZ5 C11 C9 C 0 1 N N N 133.397 117.300 38.917 -5.822 -4.184 1.312 C11 GZ5 9 GZ5 C12 C10 C 0 1 N N N 133.325 115.791 39.213 -5.427 -3.256 0.165 C12 GZ5 10 GZ5 C13 C11 C 0 1 Y N N 132.604 115.436 40.462 -6.058 -1.900 0.339 C13 GZ5 11 GZ5 C14 C12 C 0 1 Y N N 132.057 114.166 40.683 -5.522 -0.844 -0.391 C14 GZ5 12 GZ5 C16 C13 C 0 1 N N N 133.309 112.344 39.412 -3.180 -0.696 -0.575 C16 GZ5 13 GZ5 C17 C14 C 0 1 N N N 133.425 111.018 40.178 -2.027 -0.825 -1.572 C17 GZ5 14 GZ5 C18 C15 C 0 1 N N N 134.702 110.856 41.069 -0.711 -0.465 -0.881 C18 GZ5 15 GZ5 C19 C16 C 0 1 N N N 135.045 109.398 41.450 0.442 -0.594 -1.878 C19 GZ5 16 GZ5 C20 C17 C 0 1 N N N 136.522 109.100 41.650 1.758 -0.233 -1.186 C20 GZ5 17 GZ5 C21 C18 C 0 1 N N N 137.204 108.192 40.576 2.911 -0.363 -2.183 C21 GZ5 18 GZ5 C23 C19 C 0 1 N N N 138.101 109.410 38.392 5.328 -0.060 -2.210 C23 GZ5 19 GZ5 C24 C20 C 0 1 N N R 139.685 109.482 38.802 6.624 0.295 -1.528 C24 GZ5 20 GZ5 C26 C21 C 0 1 N N N 140.300 110.847 38.434 7.113 -0.900 -0.707 C26 GZ5 21 GZ5 C27 C22 C 0 1 Y N N 139.906 111.913 39.440 8.342 -0.506 0.072 C27 GZ5 22 GZ5 C28 C23 C 0 1 Y N N 140.709 112.373 40.476 9.618 -0.690 -0.304 C28 GZ5 23 GZ5 C30 C24 C 0 1 Y N N 138.789 113.537 40.700 9.730 0.320 1.701 C30 GZ5 24 GZ5 C31 C25 C 0 1 Y N N 138.662 112.648 39.569 8.371 0.156 1.378 C31 GZ5 25 GZ5 C32 C26 C 0 1 Y N N 137.454 112.673 38.863 7.386 0.602 2.262 C32 GZ5 26 GZ5 C33 C27 C 0 1 Y N N 136.457 113.545 39.264 7.749 1.197 3.437 C33 GZ5 27 GZ5 C34 C28 C 0 1 Y N N 136.600 114.409 40.387 9.089 1.362 3.760 C34 GZ5 28 GZ5 C35 C29 C 0 1 Y N N 137.769 114.418 41.121 10.077 0.929 2.902 C35 GZ5 29 GZ5 C37 C30 C 0 1 Y N N 130.614 114.776 44.103 -7.786 1.855 0.782 C37 GZ5 30 GZ5 N07 N1 N 0 1 Y N N 131.845 116.238 42.634 -7.663 -0.471 1.302 N07 GZ5 31 GZ5 N15 N2 N 0 1 N N N 132.144 113.121 39.725 -4.444 -1.042 -1.240 N15 GZ5 32 GZ5 N22 N3 N 0 1 N N N 137.091 108.821 39.238 4.171 -0.017 -1.521 N22 GZ5 33 GZ5 N25 N4 N 0 1 N N N 139.949 109.311 40.233 7.632 0.638 -2.540 N25 GZ5 34 GZ5 N29 N5 N 0 1 Y N N 140.053 113.346 41.237 10.461 -0.204 0.658 N29 GZ5 35 GZ5 O36 O1 O 0 1 N N N 137.765 109.877 37.315 5.327 -0.385 -3.378 O36 GZ5 36 GZ5 CL CL1 CL 0 0 N N N 129.243 113.323 45.822 -8.024 4.478 0.267 CL GZ5 37 GZ5 H1 H1 H 0 1 N N N 129.695 111.554 43.702 -5.835 3.618 -1.325 H1 GZ5 38 GZ5 H2 H2 H 0 1 N N N 130.813 111.890 41.562 -4.777 1.440 -1.621 H2 GZ5 39 GZ5 H3 H3 H 0 1 N N N 133.665 118.024 42.235 -7.407 -2.693 3.037 H3 GZ5 40 GZ5 H4 H4 H 0 1 N N N 132.214 118.542 41.310 -8.834 -2.687 1.977 H4 GZ5 41 GZ5 H5 H5 H 0 1 N N N 134.947 117.760 40.343 -7.669 -4.928 2.148 H5 GZ5 42 GZ5 H6 H6 H 0 1 N N N 133.908 119.154 39.892 -7.815 -4.304 0.485 H6 GZ5 43 GZ5 H7 H7 H 0 1 N N N 134.073 117.466 38.065 -5.357 -3.843 2.237 H7 GZ5 44 GZ5 H8 H8 H 0 1 N N N 132.391 117.664 38.662 -5.498 -5.201 1.090 H8 GZ5 45 GZ5 H9 H9 H 0 1 N N N 132.814 115.301 38.371 -4.342 -3.148 0.147 H9 GZ5 46 GZ5 H10 H10 H 0 1 N N N 134.353 115.408 39.290 -5.760 -3.690 -0.779 H10 GZ5 47 GZ5 H11 H11 H 0 1 N N N 133.290 112.117 38.336 -3.013 -1.372 0.263 H11 GZ5 48 GZ5 H12 H12 H 0 1 N N N 134.197 112.951 39.643 -3.231 0.330 -0.210 H12 GZ5 49 GZ5 H13 H13 H 0 1 N N N 132.544 110.927 40.831 -1.977 -1.851 -1.938 H13 GZ5 50 GZ5 H14 H14 H 0 1 N N N 133.422 110.201 39.441 -2.194 -0.149 -2.411 H14 GZ5 51 GZ5 H15 H15 H 0 1 N N N 135.558 111.277 40.521 -0.762 0.561 -0.515 H15 GZ5 52 GZ5 H16 H16 H 0 1 N N N 134.546 111.425 41.998 -0.544 -1.141 -0.042 H16 GZ5 53 GZ5 H17 H17 H 0 1 N N N 134.522 109.162 42.389 0.493 -1.620 -2.243 H17 GZ5 54 GZ5 H18 H18 H 0 1 N N N 134.673 108.743 40.648 0.275 0.083 -2.716 H18 GZ5 55 GZ5 H19 H19 H 0 1 N N N 136.633 108.604 42.626 1.707 0.792 -0.820 H19 GZ5 56 GZ5 H20 H20 H 0 1 N N N 137.058 110.061 41.664 1.925 -0.910 -0.348 H20 GZ5 57 GZ5 H21 H21 H 0 1 N N N 136.708 107.210 40.560 2.961 -1.388 -2.549 H21 GZ5 58 GZ5 H22 H22 H 0 1 N N N 138.266 108.062 40.830 2.743 0.314 -3.022 H22 GZ5 59 GZ5 H23 H23 H 0 1 N N N 140.208 108.698 38.235 6.466 1.148 -0.869 H23 GZ5 60 GZ5 H24 H24 H 0 1 N N N 141.396 110.755 38.419 6.329 -1.211 -0.016 H24 GZ5 61 GZ5 H25 H25 H 0 1 N N N 139.943 111.145 37.437 7.356 -1.726 -1.376 H25 GZ5 62 GZ5 H26 H26 H 0 1 N N N 141.712 112.024 40.669 9.932 -1.152 -1.228 H26 GZ5 63 GZ5 H27 H27 H 0 1 N N N 137.302 112.020 38.016 6.342 0.478 2.017 H27 GZ5 64 GZ5 H28 H28 H 0 1 N N N 135.534 113.571 38.703 6.987 1.542 4.120 H28 GZ5 65 GZ5 H29 H29 H 0 1 N N N 135.787 115.063 40.667 9.360 1.835 4.692 H29 GZ5 66 GZ5 H30 H30 H 0 1 N N N 137.897 115.067 41.975 11.117 1.064 3.161 H30 GZ5 67 GZ5 H31 H31 H 0 1 N N N 130.545 115.573 44.828 -8.627 1.990 1.447 H31 GZ5 68 GZ5 H32 H32 H 0 1 N N N 131.870 113.539 38.859 -4.557 -0.521 -2.096 H32 GZ5 69 GZ5 H33 H33 H 0 1 N N N 136.165 108.840 38.861 4.172 0.242 -0.586 H33 GZ5 70 GZ5 H34 H34 H 0 1 N N N 140.933 109.368 40.400 7.797 -0.138 -3.164 H34 GZ5 71 GZ5 H35 H35 H 0 1 N N N 139.482 110.031 40.746 7.362 1.464 -3.053 H35 GZ5 72 GZ5 H37 H37 H 0 1 N N N 140.430 113.822 42.031 11.430 -0.225 0.611 H37 GZ5 73 # # 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 GZ5 O36 C23 DOUB N N 1 GZ5 C23 C24 SING N N 2 GZ5 C23 N22 SING N N 3 GZ5 C26 C24 SING N N 4 GZ5 C26 C27 SING N N 5 GZ5 C24 N25 SING N N 6 GZ5 C32 C33 DOUB Y N 7 GZ5 C32 C31 SING Y N 8 GZ5 C11 C12 SING N N 9 GZ5 C11 C10 SING N N 10 GZ5 C12 C13 SING N N 11 GZ5 N22 C21 SING N N 12 GZ5 C33 C34 SING Y N 13 GZ5 C16 N15 SING N N 14 GZ5 C16 C17 SING N N 15 GZ5 C27 C31 SING Y N 16 GZ5 C27 C28 DOUB Y N 17 GZ5 C31 C30 DOUB Y N 18 GZ5 N15 C14 SING N N 19 GZ5 C10 C09 SING N N 20 GZ5 C17 C18 SING N N 21 GZ5 C34 C35 DOUB Y N 22 GZ5 C13 C14 DOUB Y N 23 GZ5 C13 C08 SING Y N 24 GZ5 C28 N29 SING Y N 25 GZ5 C21 C20 SING N N 26 GZ5 C14 C05 SING Y N 27 GZ5 C30 C35 SING Y N 28 GZ5 C30 N29 SING Y N 29 GZ5 C18 C19 SING N N 30 GZ5 C09 C08 SING N N 31 GZ5 C19 C20 SING N N 32 GZ5 C08 N07 DOUB Y N 33 GZ5 C05 C04 DOUB Y N 34 GZ5 C05 C06 SING Y N 35 GZ5 C04 C03 SING Y N 36 GZ5 N07 C06 SING Y N 37 GZ5 C06 C37 DOUB Y N 38 GZ5 C03 C02 DOUB Y N 39 GZ5 C37 C02 SING Y N 40 GZ5 C02 CL SING N N 41 GZ5 C03 H1 SING N N 42 GZ5 C04 H2 SING N N 43 GZ5 C09 H3 SING N N 44 GZ5 C09 H4 SING N N 45 GZ5 C10 H5 SING N N 46 GZ5 C10 H6 SING N N 47 GZ5 C11 H7 SING N N 48 GZ5 C11 H8 SING N N 49 GZ5 C12 H9 SING N N 50 GZ5 C12 H10 SING N N 51 GZ5 C16 H11 SING N N 52 GZ5 C16 H12 SING N N 53 GZ5 C17 H13 SING N N 54 GZ5 C17 H14 SING N N 55 GZ5 C18 H15 SING N N 56 GZ5 C18 H16 SING N N 57 GZ5 C19 H17 SING N N 58 GZ5 C19 H18 SING N N 59 GZ5 C20 H19 SING N N 60 GZ5 C20 H20 SING N N 61 GZ5 C21 H21 SING N N 62 GZ5 C21 H22 SING N N 63 GZ5 C24 H23 SING N N 64 GZ5 C26 H24 SING N N 65 GZ5 C26 H25 SING N N 66 GZ5 C28 H26 SING N N 67 GZ5 C32 H27 SING N N 68 GZ5 C33 H28 SING N N 69 GZ5 C34 H29 SING N N 70 GZ5 C35 H30 SING N N 71 GZ5 C37 H31 SING N N 72 GZ5 N15 H32 SING N N 73 GZ5 N22 H33 SING N N 74 GZ5 N25 H34 SING N N 75 GZ5 N25 H35 SING N N 76 GZ5 N29 H37 SING N N 77 # # 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 GZ5 InChI InChI 1.03 "InChI=1S/C30H36ClN5O/c31-21-13-14-24-28(18-21)36-27-12-6-4-10-23(27)29(24)33-15-7-1-2-8-16-34-30(37)25(32)17-20-19-35-26-11-5-3-9-22(20)26/h3,5,9,11,13-14,18-19,25,35H,1-2,4,6-8,10,12,15-17,32H2,(H,33,36)(H,34,37)/t25-/m1/s1" GZ5 InChIKey InChI 1.03 MSZVAOQNSCIOAB-RUZDIDTESA-N GZ5 SMILES_CANONICAL CACTVS 3.385 "N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCCNc3c4CCCCc4nc5cc(Cl)ccc35" GZ5 SMILES CACTVS 3.385 "N[CH](Cc1c[nH]c2ccccc12)C(=O)NCCCCCCNc3c4CCCCc4nc5cc(Cl)ccc35" GZ5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)c(c[nH]2)C[C@H](C(=O)NCCCCCCNc3c4ccc(cc4nc5c3CCCC5)Cl)N" GZ5 SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)c(c[nH]2)CC(C(=O)NCCCCCCNc3c4ccc(cc4nc5c3CCCC5)Cl)N" # _pdbx_chem_comp_identifier.comp_id GZ5 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "(2~{R})-2-azanyl-~{N}-[6-[(6-chloranyl-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]-3-(1~{H}-indol-3-yl)propanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site GZ5 "Create component" 2018-10-26 EBI GZ5 "Initial release" 2019-03-27 RCSB ##