data_JDS # _chem_comp.id JDS _chem_comp.name "6-[4-[(7-chloranyl-1,2,3,4-tetrahydroacridin-9-yl)amino]butyl]-2-[(~{Z})-hydroxyiminomethyl]pyridin-3-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H25 Cl N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-03-28 _chem_comp.pdbx_modified_date 2018-08-24 _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 424.923 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JDS _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 6G4N _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 JDS CL1 CL1 CL 0 0 N N N 9.248 1.308 -5.993 2.259 -4.446 -0.869 CL01 JDS 1 JDS C01 C1 C 0 1 Y N N 12.178 6.851 -3.917 4.705 1.507 0.790 C01 JDS 2 JDS N01 N1 N 0 1 Y N N 11.383 6.018 -3.266 5.078 0.279 1.110 N01 JDS 3 JDS O01 O1 O 0 1 N N N 11.633 1.765 -1.167 -3.884 -2.147 0.809 O01 JDS 4 JDS C02 C2 C 0 1 N N N 12.803 7.952 -3.098 5.512 2.641 1.372 C02 JDS 5 JDS N02 N2 N 0 1 N N N 12.617 5.038 -7.219 1.809 0.838 -1.368 N02 JDS 6 JDS O02 O2 O 0 1 N N N 13.221 3.257 -1.079 -7.877 0.757 1.217 O02 JDS 7 JDS C03 C3 C 0 1 N N N 13.418 9.091 -3.904 5.263 3.932 0.595 C03 JDS 8 JDS N03 N3 N 0 1 Y N N 14.304 2.585 -4.459 -4.639 -0.079 -0.129 N03 JDS 9 JDS C04 C4 C 0 1 N N N 14.352 8.541 -4.929 3.749 4.157 0.504 C04 JDS 10 JDS N04 N4 N 0 1 N N N 11.798 1.030 -2.261 -5.074 -2.239 1.570 N04 JDS 11 JDS C05 C5 C 0 1 N N N 13.713 7.477 -5.806 3.163 3.106 -0.436 C05 JDS 12 JDS C06 C6 C 0 1 Y N N 12.726 6.527 -5.211 3.619 1.727 -0.038 C06 JDS 13 JDS C07 C7 C 0 1 Y N N 10.905 4.914 -3.946 4.442 -0.804 0.663 C07 JDS 14 JDS C08 C8 C 0 1 Y N N 11.321 4.577 -5.238 3.319 -0.659 -0.186 C08 JDS 15 JDS C09 C9 C 0 1 Y N N 12.272 5.395 -5.891 2.904 0.643 -0.540 C09 JDS 16 JDS C10 C10 C 0 1 Y N N 9.951 4.074 -3.295 4.865 -2.097 1.020 C10 JDS 17 JDS C11 C11 C 0 1 Y N N 9.449 2.971 -3.926 4.194 -3.182 0.548 C11 JDS 18 JDS C12 C12 C 0 1 Y N N 9.882 2.676 -5.214 3.088 -3.036 -0.288 C12 JDS 19 JDS C13 C13 C 0 1 Y N N 10.799 3.445 -5.872 2.649 -1.798 -0.654 C13 JDS 20 JDS C14 C14 C 0 1 N N N 13.938 4.614 -7.772 0.555 0.796 -0.603 C14 JDS 21 JDS C15 C15 C 0 1 N N N 14.196 3.063 -7.857 -0.632 0.908 -1.562 C15 JDS 22 JDS C16 C16 C 0 1 N N N 15.347 2.593 -6.974 -1.937 0.863 -0.765 C16 JDS 23 JDS C17 C17 C 0 1 N N N 15.852 3.622 -5.962 -3.124 0.975 -1.724 C17 JDS 24 JDS C18 C18 C 0 1 Y N N 15.184 3.580 -4.643 -4.410 0.932 -0.939 C18 JDS 25 JDS C19 C19 C 0 1 Y N N 15.465 4.533 -3.652 -5.331 1.956 -1.083 C19 JDS 26 JDS C20 C20 C 0 1 Y N N 14.811 4.445 -2.427 -6.513 1.916 -0.361 C20 JDS 27 JDS C21 C21 C 0 1 Y N N 13.905 3.417 -2.238 -6.734 0.838 0.489 C21 JDS 28 JDS C22 C22 C 0 1 Y N N 13.671 2.489 -3.284 -5.758 -0.161 0.584 C22 JDS 29 JDS C23 C23 C 0 1 N N N 12.704 1.375 -3.139 -5.972 -1.313 1.480 C23 JDS 30 JDS H1 H1 H 0 1 N N N 10.944 1.388 -0.633 -3.273 -2.885 0.942 H1 JDS 31 JDS H2 H2 H 0 1 N N N 12.024 8.377 -2.448 5.227 2.787 2.414 H2 JDS 32 JDS H3 H3 H 0 1 N N N 13.595 7.507 -2.478 6.572 2.391 1.322 H3 JDS 33 JDS H4 H4 H 0 1 N N N 12.367 5.839 -7.763 1.798 0.163 -2.118 H4 JDS 34 JDS H5 H5 H 0 1 N N N 13.469 3.940 -0.467 -8.597 0.292 0.768 H5 JDS 35 JDS H6 H6 H 0 1 N N N 13.971 9.759 -3.228 5.728 4.769 1.116 H6 JDS 36 JDS H7 H7 H 0 1 N N N 12.618 9.656 -4.405 5.683 3.844 -0.407 H7 JDS 37 JDS H8 H8 H 0 1 N N N 15.216 8.097 -4.413 3.302 4.056 1.493 H8 JDS 38 JDS H9 H9 H 0 1 N N N 14.693 9.366 -5.571 3.550 5.154 0.111 H9 JDS 39 JDS H10 H10 H 0 1 N N N 14.532 6.870 -6.220 2.075 3.152 -0.391 H10 JDS 40 JDS H11 H11 H 0 1 N N N 13.198 8.003 -6.623 3.489 3.312 -1.456 H11 JDS 41 JDS H12 H12 H 0 1 N N N 9.623 4.313 -2.294 5.721 -2.228 1.666 H12 JDS 42 JDS H13 H13 H 0 1 N N N 8.727 2.338 -3.432 4.523 -4.173 0.824 H13 JDS 43 JDS H14 H14 H 0 1 N N N 11.117 3.182 -6.870 1.791 -1.695 -1.301 H14 JDS 44 JDS H15 H15 H 0 1 N N N 14.723 5.049 -7.136 0.495 -0.146 -0.058 H15 JDS 45 JDS H16 H16 H 0 1 N N N 14.022 5.024 -8.789 0.532 1.626 0.102 H16 JDS 46 JDS H17 H17 H 0 1 N N N 13.280 2.539 -7.545 -0.571 1.849 -2.108 H17 JDS 47 JDS H18 H18 H 0 1 N N N 14.429 2.805 -8.901 -0.608 0.077 -2.268 H18 JDS 48 JDS H19 H19 H 0 1 N N N 15.009 1.706 -6.418 -1.998 -0.078 -0.220 H19 JDS 49 JDS H20 H20 H 0 1 N N N 16.188 2.318 -7.628 -1.960 1.694 -0.060 H20 JDS 50 JDS H21 H21 H 0 1 N N N 16.927 3.448 -5.806 -3.063 1.917 -2.270 H21 JDS 51 JDS H22 H22 H 0 1 N N N 15.701 4.624 -6.390 -3.101 0.145 -2.430 H22 JDS 52 JDS H23 H23 H 0 1 N N N 16.178 5.323 -3.837 -5.129 2.780 -1.752 H23 JDS 53 JDS H24 H24 H 0 1 N N N 15.006 5.162 -1.643 -7.245 2.704 -0.457 H24 JDS 54 JDS H25 H25 H 0 1 N N N 12.762 0.676 -3.960 -6.880 -1.383 2.061 H25 JDS 55 # 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 JDS C15 C14 SING N N 1 JDS C15 C16 SING N N 2 JDS C14 N02 SING N N 3 JDS N02 C09 SING N N 4 JDS C16 C17 SING N N 5 JDS CL1 C12 SING N N 6 JDS C17 C18 SING N N 7 JDS C09 C08 DOUB Y N 8 JDS C09 C06 SING Y N 9 JDS C13 C08 SING Y N 10 JDS C13 C12 DOUB Y N 11 JDS C05 C06 SING N N 12 JDS C05 C04 SING N N 13 JDS C08 C07 SING Y N 14 JDS C12 C11 SING Y N 15 JDS C06 C01 DOUB Y N 16 JDS C04 C03 SING N N 17 JDS C18 N03 DOUB Y N 18 JDS C18 C19 SING Y N 19 JDS N03 C22 SING Y N 20 JDS C07 C10 SING Y N 21 JDS C07 N01 DOUB Y N 22 JDS C11 C10 DOUB Y N 23 JDS C01 N01 SING Y N 24 JDS C01 C02 SING N N 25 JDS C03 C02 SING N N 26 JDS C19 C20 DOUB Y N 27 JDS C22 C23 SING N N 28 JDS C22 C21 DOUB Y N 29 JDS C23 N04 DOUB N Z 30 JDS C20 C21 SING Y N 31 JDS N04 O01 SING N N 32 JDS C21 O02 SING N N 33 JDS O01 H1 SING N N 34 JDS C02 H2 SING N N 35 JDS C02 H3 SING N N 36 JDS N02 H4 SING N N 37 JDS O02 H5 SING N N 38 JDS C03 H6 SING N N 39 JDS C03 H7 SING N N 40 JDS C04 H8 SING N N 41 JDS C04 H9 SING N N 42 JDS C05 H10 SING N N 43 JDS C05 H11 SING N N 44 JDS C10 H12 SING N N 45 JDS C11 H13 SING N N 46 JDS C13 H14 SING N N 47 JDS C14 H15 SING N N 48 JDS C14 H16 SING N N 49 JDS C15 H17 SING N N 50 JDS C15 H18 SING N N 51 JDS C16 H19 SING N N 52 JDS C16 H20 SING N N 53 JDS C17 H21 SING N N 54 JDS C17 H22 SING N N 55 JDS C19 H23 SING N N 56 JDS C20 H24 SING N N 57 JDS C23 H25 SING N N 58 # 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 JDS InChI InChI 1.03 "InChI=1S/C23H25ClN4O2/c24-15-8-10-20-18(13-15)23(17-6-1-2-7-19(17)28-20)25-12-4-3-5-16-9-11-22(29)21(27-16)14-26-30/h8-11,13-14,29-30H,1-7,12H2,(H,25,28)/b26-14-" JDS InChIKey InChI 1.03 AEGVBHAVNJPGMI-WGARJPEWSA-N JDS SMILES_CANONICAL CACTVS 3.385 "O\N=C/c1nc(CCCCNc2c3CCCCc3nc4ccc(Cl)cc24)ccc1O" JDS SMILES CACTVS 3.385 "ON=Cc1nc(CCCCNc2c3CCCCc3nc4ccc(Cl)cc24)ccc1O" JDS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc2c(cc1Cl)c(c3c(n2)CCCC3)NCCCCc4ccc(c(n4)/C=N\O)O" JDS SMILES "OpenEye OEToolkits" 2.0.6 "c1cc2c(cc1Cl)c(c3c(n2)CCCC3)NCCCCc4ccc(c(n4)C=NO)O" # 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 JDS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "6-[4-[(7-chloranyl-1,2,3,4-tetrahydroacridin-9-yl)amino]butyl]-2-[(~{Z})-hydroxyiminomethyl]pyridin-3-ol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JDS "Create component" 2018-03-28 RCSB JDS "Initial release" 2018-08-29 RCSB #