data_8LC # _chem_comp.id 8LC _chem_comp.name "N,N'-OCTANE-1,8-DIYLBIS(2,3-DIHYDROXYBENZAMIDE)" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H28 N2 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-08-19 _chem_comp.pdbx_modified_date 2016-09-23 _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 416.468 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8LC _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 5AD1 _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 8LC C2 C2 C 0 1 Y N N -21.896 12.896 -25.050 9.258 -0.499 0.008 C2 8LC 1 8LC C3 C3 C 0 1 Y N N -22.213 12.580 -26.383 8.026 0.166 0.008 C3 8LC 2 8LC C4 C4 C 0 1 Y N N -22.510 11.229 -26.679 7.993 1.563 0.008 C4 8LC 3 8LC C5 C5 C 0 1 Y N N -22.408 10.244 -25.736 9.170 2.280 0.007 C5 8LC 4 8LC C6 C6 C 0 1 Y N N -22.109 10.557 -24.424 10.389 1.623 0.007 C6 8LC 5 8LC C7 C7 C 0 1 Y N N -21.841 11.859 -24.085 10.438 0.239 0.008 C7 8LC 6 8LC C8 C8 C 0 1 N N N -22.297 13.590 -27.478 6.767 -0.605 0.008 C8 8LC 7 8LC O9 O9 O 0 1 N N N -22.536 13.296 -28.664 6.799 -1.821 0.008 O9 8LC 8 8LC N10 N10 N 0 1 N N N -22.114 14.861 -27.103 5.583 0.038 0.008 N10 8LC 9 8LC C11 C11 C 0 1 N N N -22.158 15.973 -28.028 4.334 -0.728 0.008 C11 8LC 10 8LC C12 C12 C 0 1 N N N -22.390 17.302 -27.295 3.145 0.236 0.009 C12 8LC 11 8LC C13 C13 C 0 1 N N N -22.211 18.455 -28.201 1.841 -0.564 0.008 C13 8LC 12 8LC C14 C14 C 0 1 N N N -22.669 19.811 -27.658 0.652 0.400 0.009 C14 8LC 13 8LC C15 C15 C 0 1 N N N -22.136 20.151 -26.249 -0.652 -0.400 0.009 C15 8LC 14 8LC C16 C16 C 0 1 N N N -20.630 20.092 -26.214 -1.841 0.564 0.009 C16 8LC 15 8LC C17 C17 C 0 1 N N N -20.023 20.792 -24.958 -3.145 -0.236 0.009 C17 8LC 16 8LC C18 C18 C 0 1 N N N -20.421 20.061 -23.669 -4.334 0.728 0.009 C18 8LC 17 8LC N19 N19 N 0 1 N N N -19.756 18.795 -23.514 -5.583 -0.038 0.009 N19 8LC 18 8LC C20 C20 C 0 1 N N N -18.501 18.667 -23.039 -6.767 0.605 0.009 C20 8LC 19 8LC C21 C21 C 0 1 Y N N -18.008 17.276 -22.809 -8.026 -0.166 0.009 C21 8LC 20 8LC C22 C22 C 0 1 Y N N -18.808 16.112 -22.833 -9.258 0.499 0.009 C22 8LC 21 8LC C23 C23 C 0 1 Y N N -18.266 14.833 -22.753 -10.438 -0.239 0.009 C23 8LC 22 8LC C24 C24 C 0 1 Y N N -16.869 14.699 -22.545 -10.389 -1.623 0.009 C24 8LC 23 8LC C25 C25 C 0 1 Y N N -16.090 15.852 -22.474 -9.170 -2.280 0.008 C25 8LC 24 8LC C26 C26 C 0 1 Y N N -16.629 17.123 -22.632 -7.993 -1.563 0.003 C26 8LC 25 8LC O27 O27 O 0 1 N N N -17.757 19.655 -22.839 -6.799 1.821 0.009 O27 8LC 26 8LC O29 O29 O 0 1 N N N -21.583 12.258 -22.809 11.639 -0.400 0.008 O29 8LC 27 8LC O30 O30 O 0 1 N N N -20.150 16.212 -22.952 -9.302 1.855 0.010 O30 8LC 28 8LC O31 O31 O 0 1 N N N -19.063 13.749 -22.869 -11.639 0.400 0.010 O31 8LC 29 8LC O1 O1 O 0 1 N N N -21.606 14.152 -24.624 9.302 -1.855 0.014 O1 8LC 30 8LC H1 H1 H 0 1 N N N -21.423 14.136 -23.692 9.312 -2.252 -0.868 H1 8LC 31 8LC H4 H4 H 0 1 N N N -22.826 10.968 -27.678 7.045 2.081 0.008 H4 8LC 32 8LC H5 H5 H 0 1 N N N -22.562 9.213 -26.019 9.141 3.359 0.007 H5 8LC 33 8LC H6 H6 H 0 1 N N N -22.086 9.783 -23.671 11.306 2.193 0.005 H6 8LC 34 8LC H10 H10 H 0 1 N N N -21.938 15.052 -26.137 5.558 1.008 0.009 H10 8LC 35 8LC H111 H111 H 0 0 N N N -21.202 16.025 -28.570 4.293 -1.355 -0.882 H111 8LC 36 8LC H112 H112 H 0 0 N N N -22.978 15.811 -28.744 4.293 -1.356 0.898 H112 8LC 37 8LC H121 H121 H 0 0 N N N -23.415 17.316 -26.895 3.187 0.863 0.899 H121 8LC 38 8LC H122 H122 H 0 0 N N N -21.672 17.384 -26.466 3.187 0.864 -0.881 H122 8LC 39 8LC H131 H131 H 0 0 N N N -21.140 18.532 -28.440 1.799 -1.191 -0.882 H131 8LC 40 8LC H132 H132 H 0 0 N N N -22.778 18.252 -29.121 1.800 -1.192 0.898 H132 8LC 41 8LC H141 H141 H 0 0 N N N -22.327 20.592 -28.352 0.694 1.028 0.899 H141 8LC 42 8LC H142 H142 H 0 0 N N N -23.768 19.812 -27.619 0.693 1.028 -0.881 H142 8LC 43 8LC H151 H151 H 0 0 N N N -22.463 21.165 -25.975 -0.694 -1.028 -0.882 H151 8LC 44 8LC H152 H152 H 0 0 N N N -22.542 19.427 -25.526 -0.693 -1.028 0.898 H152 8LC 45 8LC H161 H161 H 0 0 N N N -20.320 19.037 -26.211 -1.799 1.191 0.899 H161 8LC 46 8LC H162 H162 H 0 0 N N N -20.238 20.587 -27.115 -1.800 1.192 -0.881 H162 8LC 47 8LC H171 H171 H 0 0 N N N -18.926 20.796 -25.044 -3.187 -0.863 -0.882 H171 8LC 48 8LC H172 H172 H 0 0 N N N -20.391 21.828 -24.911 -3.187 -0.864 0.898 H172 8LC 49 8LC H181 H181 H 0 0 N N N -20.165 20.699 -22.810 -4.293 1.355 0.899 H181 8LC 50 8LC H182 H182 H 0 0 N N N -21.507 19.887 -23.685 -4.293 1.356 -0.881 H182 8LC 51 8LC H19 H19 H 0 1 N N N -20.251 17.966 -23.772 -5.558 -1.008 0.009 H19 8LC 52 8LC H26 H26 H 0 1 N N N -15.985 17.990 -22.618 -7.045 -2.081 -0.002 H26 8LC 53 8LC H29 H29 H 0 1 N N N -21.565 11.500 -22.237 11.986 -0.584 -0.875 H29 8LC 54 8LC H30 H30 H 0 1 N N N -20.534 15.343 -22.952 -9.314 2.249 -0.873 H30 8LC 55 8LC H24 H24 H 0 1 N N N -16.418 13.723 -22.444 -11.306 -2.193 0.009 H24 8LC 56 8LC H31 H31 H 0 1 N N N -18.539 12.960 -22.792 -11.986 0.585 -0.874 H31 8LC 57 8LC H25 H25 H 0 1 N N N -15.030 15.754 -22.290 -9.141 -3.359 0.009 H25 8LC 58 # 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 8LC C2 C3 SING Y N 1 8LC C2 C7 DOUB Y N 2 8LC C2 O1 SING N N 3 8LC C3 C4 DOUB Y N 4 8LC C3 C8 SING N N 5 8LC C4 C5 SING Y N 6 8LC C5 C6 DOUB Y N 7 8LC C6 C7 SING Y N 8 8LC C7 O29 SING N N 9 8LC C8 O9 DOUB N N 10 8LC C8 N10 SING N N 11 8LC N10 C11 SING N N 12 8LC C11 C12 SING N N 13 8LC C12 C13 SING N N 14 8LC C13 C14 SING N N 15 8LC C14 C15 SING N N 16 8LC C15 C16 SING N N 17 8LC C16 C17 SING N N 18 8LC C17 C18 SING N N 19 8LC C18 N19 SING N N 20 8LC N19 C20 SING N N 21 8LC C20 C21 SING N N 22 8LC C20 O27 DOUB N N 23 8LC C21 C22 SING Y N 24 8LC C21 C26 DOUB Y N 25 8LC C22 C23 DOUB Y N 26 8LC C22 O30 SING N N 27 8LC C23 C24 SING Y N 28 8LC C23 O31 SING N N 29 8LC C24 C25 DOUB Y N 30 8LC C25 C26 SING Y N 31 8LC O1 H1 SING N N 32 8LC C4 H4 SING N N 33 8LC C5 H5 SING N N 34 8LC C6 H6 SING N N 35 8LC N10 H10 SING N N 36 8LC C11 H111 SING N N 37 8LC C11 H112 SING N N 38 8LC C12 H121 SING N N 39 8LC C12 H122 SING N N 40 8LC C13 H131 SING N N 41 8LC C13 H132 SING N N 42 8LC C14 H141 SING N N 43 8LC C14 H142 SING N N 44 8LC C15 H151 SING N N 45 8LC C15 H152 SING N N 46 8LC C16 H161 SING N N 47 8LC C16 H162 SING N N 48 8LC C17 H171 SING N N 49 8LC C17 H172 SING N N 50 8LC C18 H181 SING N N 51 8LC C18 H182 SING N N 52 8LC N19 H19 SING N N 53 8LC C26 H26 SING N N 54 8LC O29 H29 SING N N 55 8LC O30 H30 SING N N 56 8LC C24 H24 SING N N 57 8LC O31 H31 SING N N 58 8LC C25 H25 SING N N 59 # 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 8LC InChI InChI 1.03 "InChI=1S/C22H28N2O6/c25-17-11-7-9-15(19(17)27)21(29)23-13-5-3-1-2-4-6-14-24-22(30)16-10-8-12-18(26)20(16)28/h7-12,25-28H,1-6,13-14H2,(H,23,29)(H,24,30)" 8LC InChIKey InChI 1.03 DREKRZFIOMALFJ-UHFFFAOYSA-N 8LC SMILES_CANONICAL CACTVS 3.385 "Oc1cccc(C(=O)NCCCCCCCCNC(=O)c2cccc(O)c2O)c1O" 8LC SMILES CACTVS 3.385 "Oc1cccc(C(=O)NCCCCCCCCNC(=O)c2cccc(O)c2O)c1O" 8LC SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(c(c(c1)O)O)C(=O)NCCCCCCCCNC(=O)c2cccc(c2O)O" 8LC SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(c(c(c1)O)O)C(=O)NCCCCCCCCNC(=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 8LC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[8-[[2,3-bis(oxidanyl)phenyl]carbonylamino]octyl]-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 8LC "Create component" 2015-08-19 EBI 8LC "Initial release" 2016-09-28 RCSB #