data_8W0 # _chem_comp.id 8W0 _chem_comp.name "propyl (3~{S})-4-[[(6~{R})-6-(aminomethyl)-5,6,7,8-tetrahydroacridin-3-yl]carbonyl]-3-methyl-piperazine-1-carboxylate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H32 N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-10-12 _chem_comp.pdbx_modified_date 2018-10-12 _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 424.536 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8W0 _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 5YJO _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 8W0 CAA C1 C 0 1 Y N N 18.895 -1.862 123.083 -2.582 0.371 -0.232 CAA 8W0 1 8W0 CAB C2 C 0 1 Y N N 18.699 -1.960 121.713 -2.404 -0.791 -1.023 CAB 8W0 2 8W0 CAC C3 C 0 1 Y N N 17.577 -1.378 121.131 -1.170 -1.028 -1.654 CAC 8W0 3 8W0 CAD C4 C 0 1 Y N N 16.649 -0.704 121.920 -0.151 -0.144 -1.505 CAD 8W0 4 8W0 CAE C5 C 0 1 Y N N 16.854 -0.601 123.295 -0.312 1.014 -0.724 CAE 8W0 5 8W0 CAF C6 C 0 1 Y N N 17.973 -1.188 123.870 -1.513 1.272 -0.087 CAF 8W0 6 8W0 CAH C7 C 0 1 Y N N 20.886 -3.084 122.952 -4.771 -0.242 0.243 CAH 8W0 7 8W0 CAI C8 C 0 1 Y N N 20.745 -3.202 121.565 -4.660 -1.398 -0.520 CAI 8W0 8 8W0 CAJ C9 C 0 1 Y N N 19.634 -2.639 120.942 -3.480 -1.685 -1.158 CAJ 8W0 9 8W0 CAK C10 C 0 1 N N N 21.976 -3.604 123.654 -6.041 0.117 0.973 CAK 8W0 10 8W0 CAL C11 C 0 1 N N R 22.788 -4.575 122.833 -7.226 -0.658 0.402 CAL 8W0 11 8W0 CAM C12 C 0 1 N N N 23.019 -3.955 121.479 -6.863 -2.147 0.372 CAM 8W0 12 8W0 CAN C13 C 0 1 N N N 21.674 -3.887 120.783 -5.796 -2.372 -0.691 CAN 8W0 13 8W0 CAO C14 C 0 1 N N N 24.125 -4.801 123.544 -8.455 -0.446 1.289 CAO 8W0 14 8W0 CAR C15 C 0 1 N N N 15.959 0.065 124.128 0.813 1.962 -0.578 CAR 8W0 15 8W0 CAU C16 C 0 1 N N N 15.132 2.098 125.201 2.362 0.073 -0.733 CAU 8W0 16 8W0 CAV C17 C 0 1 N N N 15.759 3.280 125.956 3.217 -0.391 0.453 CAV 8W0 17 8W0 CAX C18 C 0 1 N N N 17.791 3.169 124.429 4.064 1.972 0.768 CAX 8W0 18 8W0 CAY C19 C 0 1 N N S 17.077 2.180 123.527 3.209 2.436 -0.418 CAY 8W0 19 8W0 CAZ C20 C 0 1 N N N 16.413 2.931 122.368 2.679 3.846 -0.148 CAZ 8W0 20 8W0 CBA C21 C 0 1 N N N 16.890 5.304 125.104 5.613 0.083 0.613 CBA 8W0 21 8W0 CBD C22 C 0 1 N N N 14.937 6.520 124.897 7.247 -1.652 0.481 CBD 8W0 22 8W0 CBE C23 C 0 1 N N N 15.405 7.690 124.031 7.324 -3.170 0.305 CBE 8W0 23 8W0 CBF C24 C 0 1 N N N 14.309 8.750 123.976 8.789 -3.611 0.318 CBF 8W0 24 8W0 NAG N1 N 0 1 Y N N 19.968 -2.415 123.662 -3.754 0.590 0.365 NAG 8W0 25 8W0 NAP N2 N 0 1 N N N 25.076 -5.524 122.688 -8.857 0.966 1.240 NAP 8W0 26 8W0 NAS N3 N 0 1 N N N 16.071 1.397 124.287 2.082 1.507 -0.576 NAS 8W0 27 8W0 NAW N4 N 0 1 N N N 16.802 3.970 125.161 4.345 0.538 0.611 NAW 8W0 28 8W0 OAT O1 O 0 1 N N N 15.145 -0.598 124.768 0.594 3.152 -0.460 OAT 8W0 29 8W0 OBB O2 O 0 1 N N N 17.786 5.814 124.431 6.537 0.860 0.746 OBB 8W0 30 8W0 OBC O3 O 0 1 N N N 15.994 6.088 125.765 5.857 -1.234 0.469 OBC 8W0 31 8W0 H1 H1 H 0 1 N N N 17.426 -1.449 120.064 -1.033 -1.914 -2.256 H1 8W0 32 8W0 H2 H2 H 0 1 N N N 15.773 -0.262 121.468 0.795 -0.332 -1.992 H2 8W0 33 8W0 H3 H3 H 0 1 N N N 18.127 -1.119 124.937 -1.630 2.162 0.514 H3 8W0 34 8W0 H4 H4 H 0 1 N N N 19.501 -2.729 119.874 -3.379 -2.580 -1.753 H4 8W0 35 8W0 H5 H5 H 0 1 N N N 21.603 -4.125 124.548 -5.929 -0.125 2.030 H5 8W0 36 8W0 H6 H6 H 0 1 N N N 22.627 -2.772 123.960 -6.227 1.186 0.868 H6 8W0 37 8W0 H7 H7 H 0 1 N N N 22.251 -5.529 122.730 -7.439 -0.310 -0.608 H7 8W0 38 8W0 H8 H8 H 0 1 N N N 23.715 -4.574 120.894 -6.467 -2.448 1.342 H8 8W0 39 8W0 H9 H9 H 0 1 N N N 23.436 -2.944 121.594 -7.749 -2.737 0.139 H9 8W0 40 8W0 H10 H10 H 0 1 N N N 21.791 -3.365 119.822 -6.235 -2.222 -1.677 H10 8W0 41 8W0 H11 H11 H 0 1 N N N 21.309 -4.909 120.603 -5.423 -3.393 -0.615 H11 8W0 42 8W0 H12 H12 H 0 1 N N N 23.949 -5.388 124.458 -9.274 -1.070 0.930 H12 8W0 43 8W0 H13 H13 H 0 1 N N N 24.556 -3.825 123.812 -8.213 -0.720 2.316 H13 8W0 44 8W0 H14 H14 H 0 1 N N N 14.288 2.477 124.606 2.905 -0.094 -1.663 H14 8W0 45 8W0 H15 H15 H 0 1 N N N 14.763 1.372 125.940 1.426 -0.486 -0.750 H15 8W0 46 8W0 H16 H16 H 0 1 N N N 16.214 2.905 126.885 2.614 -0.393 1.360 H16 8W0 47 8W0 H17 H17 H 0 1 N N N 14.967 4.002 126.202 3.592 -1.397 0.262 H17 8W0 48 8W0 H18 H18 H 0 1 N N N 18.422 2.622 125.145 5.001 2.528 0.784 H18 8W0 49 8W0 H19 H19 H 0 1 N N N 18.421 3.833 123.818 3.524 2.139 1.700 H19 8W0 50 8W0 H20 H20 H 0 1 N N N 17.823 1.489 123.108 3.813 2.438 -1.326 H20 8W0 51 8W0 H21 H21 H 0 1 N N N 17.174 3.504 121.818 2.008 3.823 0.711 H21 8W0 52 8W0 H22 H22 H 0 1 N N N 15.936 2.209 121.689 3.514 4.514 0.062 H22 8W0 53 8W0 H23 H23 H 0 1 N N N 15.652 3.619 122.765 2.137 4.204 -1.023 H23 8W0 54 8W0 H24 H24 H 0 1 N N N 14.077 6.839 125.504 7.702 -1.373 1.431 H24 8W0 55 8W0 H25 H25 H 0 1 N N N 14.637 5.685 124.247 7.780 -1.165 -0.335 H25 8W0 56 8W0 H26 H26 H 0 1 N N N 15.620 7.331 123.014 6.791 -3.658 1.122 H26 8W0 57 8W0 H27 H27 H 0 1 N N N 16.316 8.127 124.465 6.869 -3.450 -0.645 H27 8W0 58 8W0 H28 H28 H 0 1 N N N 14.644 9.593 123.353 9.322 -3.124 -0.498 H28 8W0 59 8W0 H29 H29 H 0 1 N N N 13.398 8.313 123.542 9.245 -3.332 1.268 H29 8W0 60 8W0 H30 H30 H 0 1 N N N 14.095 9.109 124.994 8.844 -4.693 0.193 H30 8W0 61 8W0 H31 H31 H 0 1 N N N 25.936 -5.655 123.181 -9.024 1.261 0.289 H31 8W0 62 8W0 H32 H32 H 0 1 N N N 24.693 -6.415 122.443 -9.667 1.131 1.818 H32 8W0 63 # 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 8W0 CAN CAM SING N N 1 8W0 CAN CAI SING N N 2 8W0 CAJ CAI DOUB Y N 3 8W0 CAJ CAB SING Y N 4 8W0 CAC CAB SING Y N 5 8W0 CAC CAD DOUB Y N 6 8W0 CAM CAL SING N N 7 8W0 CAI CAH SING Y N 8 8W0 CAB CAA DOUB Y N 9 8W0 CAD CAE SING Y N 10 8W0 CAZ CAY SING N N 11 8W0 NAP CAO SING N N 12 8W0 CAL CAO SING N N 13 8W0 CAL CAK SING N N 14 8W0 CAH CAK SING N N 15 8W0 CAH NAG DOUB Y N 16 8W0 CAA NAG SING Y N 17 8W0 CAA CAF SING Y N 18 8W0 CAE CAF DOUB Y N 19 8W0 CAE CAR SING N N 20 8W0 CAY NAS SING N N 21 8W0 CAY CAX SING N N 22 8W0 CBF CBE SING N N 23 8W0 CBE CBD SING N N 24 8W0 CAR NAS SING N N 25 8W0 CAR OAT DOUB N N 26 8W0 NAS CAU SING N N 27 8W0 CAX NAW SING N N 28 8W0 OBB CBA DOUB N N 29 8W0 CBD OBC SING N N 30 8W0 CBA NAW SING N N 31 8W0 CBA OBC SING N N 32 8W0 NAW CAV SING N N 33 8W0 CAU CAV SING N N 34 8W0 CAC H1 SING N N 35 8W0 CAD H2 SING N N 36 8W0 CAF H3 SING N N 37 8W0 CAJ H4 SING N N 38 8W0 CAK H5 SING N N 39 8W0 CAK H6 SING N N 40 8W0 CAL H7 SING N N 41 8W0 CAM H8 SING N N 42 8W0 CAM H9 SING N N 43 8W0 CAN H10 SING N N 44 8W0 CAN H11 SING N N 45 8W0 CAO H12 SING N N 46 8W0 CAO H13 SING N N 47 8W0 CAU H14 SING N N 48 8W0 CAU H15 SING N N 49 8W0 CAV H16 SING N N 50 8W0 CAV H17 SING N N 51 8W0 CAX H18 SING N N 52 8W0 CAX H19 SING N N 53 8W0 CAY H20 SING N N 54 8W0 CAZ H21 SING N N 55 8W0 CAZ H22 SING N N 56 8W0 CAZ H23 SING N N 57 8W0 CBD H24 SING N N 58 8W0 CBD H25 SING N N 59 8W0 CBE H26 SING N N 60 8W0 CBE H27 SING N N 61 8W0 CBF H28 SING N N 62 8W0 CBF H29 SING N N 63 8W0 CBF H30 SING N N 64 8W0 NAP H31 SING N N 65 8W0 NAP H32 SING N N 66 # 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 8W0 InChI InChI 1.03 "InChI=1S/C24H32N4O3/c1-3-10-31-24(30)27-8-9-28(16(2)15-27)23(29)20-7-6-19-12-18-5-4-17(14-25)11-21(18)26-22(19)13-20/h6-7,12-13,16-17H,3-5,8-11,14-15,25H2,1-2H3/t16-,17+/m0/s1" 8W0 InChIKey InChI 1.03 SKXOWPNKAZGYJW-DLBZAZTESA-N 8W0 SMILES_CANONICAL CACTVS 3.385 "CCCOC(=O)N1CCN([C@@H](C)C1)C(=O)c2ccc3cc4CC[C@@H](CN)Cc4nc3c2" 8W0 SMILES CACTVS 3.385 "CCCOC(=O)N1CCN([CH](C)C1)C(=O)c2ccc3cc4CC[CH](CN)Cc4nc3c2" 8W0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCOC(=O)N1CCN([C@H](C1)C)C(=O)c2ccc3cc4c(nc3c2)C[C@@H](CC4)CN" 8W0 SMILES "OpenEye OEToolkits" 2.0.6 "CCCOC(=O)N1CCN(C(C1)C)C(=O)c2ccc3cc4c(nc3c2)CC(CC4)CN" # 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 8W0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "propyl (3~{S})-4-[[(6~{R})-6-(aminomethyl)-5,6,7,8-tetrahydroacridin-3-yl]carbonyl]-3-methyl-piperazine-1-carboxylate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8W0 "Create component" 2017-10-12 RCSB 8W0 "Initial release" 2018-10-17 RCSB #