data_5LC # _chem_comp.id 5LC _chem_comp.name "N,N'-pentane-1,5-diylbis(2,3-dihydroxybenzamide)" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H22 N2 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-05-16 _chem_comp.pdbx_modified_date 2016-06-24 _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 374.388 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5LC _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 4UMH _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 5LC C1 C1 C 0 1 Y N N 8.548 7.195 -2.917 -8.386 1.866 -0.002 C1 5LC 1 5LC C2 C2 C 0 1 Y N N 8.552 7.512 -1.553 -8.526 0.488 0.006 C2 5LC 2 5LC C3 C3 C 0 1 Y N N 9.682 7.903 -0.912 -7.397 -0.325 0.011 C3 5LC 3 5LC C4 C4 C 0 1 Y N N 10.810 8.278 -1.706 -6.123 0.257 0.007 C4 5LC 4 5LC C5 C5 C 0 1 Y N N 10.752 8.030 -3.045 -5.999 1.649 -0.001 C5 5LC 5 5LC C6 C6 C 0 1 Y N N 9.649 7.520 -3.652 -7.127 2.441 -0.006 C6 5LC 6 5LC C7 C7 C 0 1 N N N 11.990 8.985 -1.119 -4.919 -0.595 0.013 C7 5LC 7 5LC N8 N8 N 0 1 N N N 11.845 9.418 0.153 -3.695 -0.031 0.010 N8 5LC 8 5LC O9 O9 O 0 1 N N N 12.974 9.334 -1.782 -5.030 -1.806 0.021 O9 5LC 9 5LC C10 C10 C 0 1 N N N 12.690 10.466 0.696 -2.499 -0.877 0.015 C10 5LC 10 5LC C11 C11 C 0 1 N N N 12.288 10.883 2.090 -1.249 0.007 0.009 C11 5LC 11 5LC C12 C12 C 0 1 N N N 10.847 11.256 2.374 0.000 -0.877 0.015 C12 5LC 12 5LC N14 N14 N 0 1 N N N 7.882 11.969 1.836 3.695 -0.031 0.010 N14 5LC 13 5LC C15 C15 C 0 1 N N N 6.581 12.199 2.127 4.919 -0.595 0.014 C15 5LC 14 5LC C16 C16 C 0 1 Y N N 5.676 10.995 2.060 6.123 0.257 0.008 C16 5LC 15 5LC O17 O17 O 0 1 N N N 6.186 13.311 2.514 5.030 -1.806 0.022 O17 5LC 16 5LC C18 C18 C 0 1 Y N N 6.146 9.724 1.735 7.397 -0.325 0.012 C18 5LC 17 5LC C19 C19 C 0 1 Y N N 5.285 8.605 1.809 8.526 0.488 0.007 C19 5LC 18 5LC C20 C20 C 0 1 Y N N 3.944 8.799 2.003 8.386 1.866 -0.003 C20 5LC 19 5LC C21 C21 C 0 1 Y N N 3.492 10.057 2.332 7.127 2.441 -0.007 C21 5LC 20 5LC C22 C22 C 0 1 Y N N 4.320 11.139 2.383 5.999 1.649 -0.007 C22 5LC 21 5LC O23 O23 O 0 1 N N N 7.447 9.414 1.454 7.529 -1.676 0.022 O23 5LC 22 5LC O24 O24 O 0 1 N N N 5.783 7.387 1.540 9.766 -0.070 0.011 O24 5LC 23 5LC C23 C23 C 0 1 N N N 10.316 12.387 1.565 1.249 0.007 0.010 C23 5LC 24 5LC O25 O25 O 0 1 N N N 9.618 8.106 0.438 -7.529 -1.676 0.020 O25 5LC 25 5LC C13 C13 C 0 1 N N N 8.952 12.974 1.934 2.499 -0.877 0.016 C13 5LC 26 5LC O26 O26 O 0 1 N N N 7.456 7.224 -0.851 -9.766 -0.070 0.010 O26 5LC 27 5LC H1 H1 H 0 1 N N N 7.699 6.708 -3.373 -9.264 2.495 -0.011 H1 5LC 28 5LC H6 H6 H 0 1 N N N 9.644 7.371 -4.722 -7.027 3.517 -0.013 H6 5LC 29 5LC H26 H26 H 0 1 N N N 7.581 7.485 0.054 -10.125 -0.237 -0.872 H26 5LC 30 5LC H25 H25 H 0 1 N N N 10.471 8.375 0.759 -7.568 -2.073 -0.861 H25 5LC 31 5LC H5 H5 H 0 1 N N N 11.620 8.248 -3.649 -5.020 2.104 -0.004 H5 5LC 32 5LC H8 H8 H 0 1 N N N 11.141 9.008 0.732 -3.606 0.935 0.003 H8 5LC 33 5LC H101 H101 H 0 0 N N N 13.727 10.101 0.725 -2.499 -1.500 0.909 H101 5LC 34 5LC H102 H102 H 0 0 N N N 12.628 11.344 0.036 -2.498 -1.512 -0.871 H102 5LC 35 5LC H111 H111 H 0 0 N N N 12.539 10.046 2.758 -1.249 0.630 -0.885 H111 5LC 36 5LC H112 H112 H 0 0 N N N 12.902 11.758 2.351 -1.249 0.642 0.895 H112 5LC 37 5LC H121 H121 H 0 0 N N N 10.221 10.373 2.177 -0.000 -1.500 0.910 H121 5LC 38 5LC H122 H122 H 0 0 N N N 10.769 11.531 3.436 0.000 -1.512 -0.870 H122 5LC 39 5LC H231 H231 H 0 0 N N N 11.049 13.204 1.630 1.249 0.630 -0.884 H231 5LC 40 5LC H232 H232 H 0 0 N N N 10.248 12.037 0.524 1.249 0.642 0.896 H232 5LC 41 5LC H14 H14 H 0 1 N N N 8.134 11.050 1.533 3.606 0.935 0.004 H14 5LC 42 5LC H131 H131 H 0 0 N N N 8.725 13.805 1.250 2.499 -1.512 -0.870 H131 5LC 43 5LC H132 H132 H 0 0 N N N 8.994 13.351 2.967 2.498 -1.500 0.910 H132 5LC 44 5LC H22 H22 H 0 1 N N N 3.932 12.105 2.672 5.020 2.104 -0.014 H22 5LC 45 5LC H20 H20 H 0 1 N N N 3.251 7.977 1.899 9.264 2.495 -0.007 H20 5LC 46 5LC H24 H24 H 0 1 N N N 5.096 6.737 1.628 10.125 -0.238 -0.871 H24 5LC 47 5LC H21 H21 H 0 1 N N N 2.444 10.192 2.558 7.027 3.517 -0.014 H21 5LC 48 5LC H23 H23 H 0 1 N N N 7.518 8.486 1.263 7.568 -2.074 -0.858 H23 5LC 49 # 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 5LC C1 C2 SING Y N 1 5LC C1 C6 DOUB Y N 2 5LC C2 C3 DOUB Y N 3 5LC C2 O26 SING N N 4 5LC C3 C4 SING Y N 5 5LC C3 O25 SING N N 6 5LC C4 C5 DOUB Y N 7 5LC C4 C7 SING N N 8 5LC C5 C6 SING Y N 9 5LC C7 N8 SING N N 10 5LC C7 O9 DOUB N N 11 5LC N8 C10 SING N N 12 5LC C10 C11 SING N N 13 5LC C11 C12 SING N N 14 5LC C12 C23 SING N N 15 5LC N14 C15 SING N N 16 5LC N14 C13 SING N N 17 5LC C15 C16 SING N N 18 5LC C15 O17 DOUB N N 19 5LC C16 C18 SING Y N 20 5LC C16 C22 DOUB Y N 21 5LC C18 C19 DOUB Y N 22 5LC C18 O23 SING N N 23 5LC C19 C20 SING Y N 24 5LC C19 O24 SING N N 25 5LC C20 C21 DOUB Y N 26 5LC C21 C22 SING Y N 27 5LC C23 C13 SING N N 28 5LC O23 H23 SING N N 29 5LC C1 H1 SING N N 30 5LC C6 H6 SING N N 31 5LC O26 H26 SING N N 32 5LC O25 H25 SING N N 33 5LC C5 H5 SING N N 34 5LC N8 H8 SING N N 35 5LC C10 H101 SING N N 36 5LC C10 H102 SING N N 37 5LC C11 H111 SING N N 38 5LC C11 H112 SING N N 39 5LC C12 H121 SING N N 40 5LC C12 H122 SING N N 41 5LC C23 H231 SING N N 42 5LC C23 H232 SING N N 43 5LC N14 H14 SING N N 44 5LC C13 H131 SING N N 45 5LC C13 H132 SING N N 46 5LC C22 H22 SING N N 47 5LC C20 H20 SING N N 48 5LC O24 H24 SING N N 49 5LC C21 H21 SING N N 50 # 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 5LC SMILES ACDLabs 12.01 "O=C(c1cccc(O)c1O)NCCCCCNC(=O)c2cccc(O)c2O" 5LC InChI InChI 1.03 "InChI=1S/C19H22N2O6/c22-14-8-4-6-12(16(14)24)18(26)20-10-2-1-3-11-21-19(27)13-7-5-9-15(23)17(13)25/h4-9,22-25H,1-3,10-11H2,(H,20,26)(H,21,27)" 5LC InChIKey InChI 1.03 BRWLZTCRFJVZDD-UHFFFAOYSA-N 5LC SMILES_CANONICAL CACTVS 3.385 "Oc1cccc(C(=O)NCCCCCNC(=O)c2cccc(O)c2O)c1O" 5LC SMILES CACTVS 3.385 "Oc1cccc(C(=O)NCCCCCNC(=O)c2cccc(O)c2O)c1O" 5LC SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(c(c(c1)O)O)C(=O)NCCCCCNC(=O)c2cccc(c2O)O" 5LC SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(c(c(c1)O)O)C(=O)NCCCCCNC(=O)c2cccc(c2O)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 5LC "SYSTEMATIC NAME" ACDLabs 12.01 "N,N'-pentane-1,5-diylbis(2,3-dihydroxybenzamide)" 5LC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[5-[[2,3-bis(oxidanyl)phenyl]carbonylamino]pentyl]-2,3-bis(oxidanyl)benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5LC "Create component" 2014-05-16 EBI 5LC "Initial release" 2016-06-29 RCSB #